RMG Output

Species (432)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(24) H(24) [H] 1.01
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(25) O2(25) [O][O] 32.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(26) O(26) [O] 16.00
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(27) OH(27) [OH] 17.01
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(28) Ar(28) [Ar] 39.35
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(29) He(29) [He] 4.00
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(30) HO2(30) [O]O 33.01
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(31) H2O2(31) OO 34.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(32) CX(32) C~[Pt] 12.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHX(33) CHX(33) C#[Pt] 13.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(34) HCO(34) [CH]=O 29.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(35) CH2O2(35) [O]C[O] 46.03
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(36) CHO2(36) [O]C=O 45.02
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(37) HOCO(37) O=[C]O 45.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(38) CH2(S)(38) [CH2] 14.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(39) CH3(39) [CH3] 15.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(40) CH3O(40) C[O] 31.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(41) CH2OH(41) [CH2]O 31.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(42) CH4(42) C 16.04
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(43) C2H4O2(43) [CH2]OC[O] 60.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(44) C2H4O2(44) [CH2]O[CH]O 60.05
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(45) C2H3O2(45) [CH2]OC=O 59.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(46) CH3OCO(46) CO[C]=O 59.04
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.31 16.44 12.04 16.65 22.58 25.37
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3OX(47) CH3OX(47) OC[Pt] 31.03
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(48) HOCH2O(48) [O]CO 47.03
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(49) CH3O2X(49) OOC[Pt] 47.03
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 34.21 16.09 20.00 26.26 28.76
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(50) CH3O2X(50) OC(O)[Pt] 47.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(54) CH2X(54) C=[Pt] 14.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.50 13.62 12.08 17.98 24.64 27.21
Gas phase thermo for formic_acid from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(55) SX(55) OC([Pt])O[Pt] 46.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.67 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(56) CH2OX(56) OC=[Pt] 30.03
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.96 13.80 8.86 12.31 17.33 19.88
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3X(57) CH3X(57) C[Pt] 15.03
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.65 23.08 16.44 24.76 36.52 41.21
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(58) SX(58) COC([Pt])O[Pt] 60.05
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(59) SX(59) O=COC[Pt] 59.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(60) SX(60) COC(=O)[Pt] 59.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4OX(61) C2H4OX(61) COC=[Pt] 44.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(62) SX(62) COC=O.[Pt] 60.05
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.95 14.33 12.29 16.82 20.47 21.87
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 HOCOXX(65) HOCOXX(65) OC(=[Pt])O[Pt] 45.02
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(66) CH3O2(66) O[CH]O 47.03
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(67) C2H5O2(67) CO[CH]O 61.06
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(68) C2H5O2(68) COC[O] 61.06
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 C2H2O2(69) C2H2O2(69) O=CC=O 58.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(70) C2H2O3(70) O=COC=O 74.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C2H2O3(71) C2H2O3(71) O=CC(=O)O 74.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(72) C2H2O3(72) [C-]=[O+]OC=O 74.04
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(73) C2H2O3(73) O=CO[C-]=[OH+] 74.04
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.74 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(74) C2H4O2(74) O=CCO 60.05
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(75) C3H4O3(75) O=CCOC=O 88.06
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.62 82.11 22.22 30.56 43.45 48.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C3H4O3(76) C3H4O3(76) COC(=O)C=O 88.06
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.41 18.32 9.40 11.35 14.01 15.35
Gas phase thermo for HCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 HCOX(77) HCOX(77) [C-]=[O+][Pt] 29.02
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.25 23.63 7.62 10.58 15.19 16.96
Gas phase thermo for [C-]=[OH+] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHOX(78) CHOX(78) [OH+]=[C-][Pt] 29.02
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.23 26.36 12.37 16.12 19.54 20.84
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 HOCOX(79) HOCOX(79) O[C-]=[O+][Pt] 45.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.75 18.79 11.00 12.66 16.01 16.87
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO2X(80) CHO2X(80) O[O+]=[C-][Pt] 45.02
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.33 33.30 14.96 19.25 24.22 26.32
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 OCHCOX(81) OCHCOX(81) O=C[C-]=[O+][Pt] 57.03
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.70 -3.91 11.72 13.85 17.49 18.43
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 C2HO2X(82) C2HO2X(82) O=C[O+]=[C-][Pt] 57.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.63 43.69 18.31 23.16 28.25 29.90
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 C2HO3X(83) C2HO3X(83) O=CO[C-]=[O+][Pt] 73.03
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.13 48.44 17.25 22.64 30.75 32.62
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 C2HO3X(84) C2HO3X(84) O=CO[O+]=[C-][Pt] 73.03
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.04 40.15 18.55 24.35 30.40 32.05
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 C2HO3X(85) C2HO3X(85) O=C(O)[C-]=[O+][Pt] 73.03
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.22 26.04 16.29 18.79 24.14 25.88
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 C2HO3X(86) C2HO3X(86) O=C(O)[O+]=[C-][Pt] 73.03
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.04 36.61 16.33 22.33 31.00 34.58
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(87) SX(87) CO[C-]=[O+][Pt] 59.04
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.50 46.99 17.15 21.71 30.64 34.09
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(88) SX(88) CO[O+]=[C-][Pt] 59.04
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.96 39.88 21.75 31.37 38.31 41.74
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(89) SX(89) OCO[C-]=[O+][Pt] 75.04
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.14 53.02 22.30 30.12 36.95 39.66
Gas phase thermo for [C-]=[O+]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(90) SX(90) OCO[O+]=[C-][Pt] 75.04
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(91) C2O4(91) [O]C(=O)C([O])=O 88.02
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(92) C2O4(92) [O]C(=O)O[C]=O 88.02
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(93) C2O4(93) O=[C]OO[C]=O 88.02
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(94) C2H2O3(94) [O]CC([O])=O 74.04
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(95) C2H2O3(95) [CH2]OC([O])=O 74.04
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(96) C2H2O3(96) [O]CO[C]=O 74.04
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(97) C2H2O3(97) [CH2]OO[C]=O 74.04
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(98) C2H2O4(98) [O]C(=O)C([O])O 90.03
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(99) C2H2O4(99) [O]C(=O)O[CH]O 90.03
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 S(100) S(100) [O]C(O)O[C]=O 90.03
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 S(101) S(101) O=[C]OO[CH]O 90.03
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 S(102) S(102) O=COOC=O 90.03
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 S(103) S(103) O=COC(=O)O 90.03
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(104) S(104) O=COCO 76.05
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 S(105) S(105) O=C(O)CO 76.05
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.42 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 S(106) S(106) O=COCOC=O 104.06
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 S(107) S(107) O=COCC(=O)O 104.06
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 S(108) S(108) COC([O])C([O])=O 104.06
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 S(109) S(109) CO[CH]OC([O])=O 104.06
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 S(110) S(110) COC([O])O[C]=O 104.06
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 S(111) S(111) CO[CH]OO[C]=O 104.06
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(112) CHO3X(112) O=C(O)O[Pt] 61.02
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(113) CHO3X(113) O=C([Pt])OO 61.02
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(114) SX(114) O=CC(=O)O[Pt] 73.03
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(115) SX(115) O=COC(=O)[Pt] 73.03
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(116) SX(116) O=COC(=O)O[Pt] 89.03
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(117) SX(117) O=COOC(=O)[Pt] 89.03
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(118) SX(118) O=C(O)C(=O)O[Pt] 89.03
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(119) SX(119) O=C(O)OC(=O)[Pt] 89.03
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(120) SX(120) COC(=O)O[Pt] 75.04
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(121) SX(121) COOC(=O)[Pt] 75.04
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo for [O]C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(122) SX(122) O=C(O[Pt])OCO 91.04
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(123) SX(123) O=C([Pt])OOCO 91.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(124) S(124) [O]CC[O] 60.05
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(125) S(125) [CH2]OO[CH2] 60.05
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(126) S(126) C1COO1 60.05
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(127) S(127) C1OCO1 60.05
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(128) S(128) [O]CC([O])O 76.05
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(129) S(129) [O]CO[CH]O 76.05
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(130) S(130) [CH2]OC([O])O 76.05
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(131) S(131) [CH2]OO[CH]O 76.05
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(132) S(132) OC1COO1 76.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(133) S(133) OC1OCO1 76.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(134) S(134) COOC=O 76.05
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(135) S(135) COC([O])C[O] 90.08
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(136) S(136) CO[CH]OC[O] 90.08
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(137) S(137) [CH2]OC([O])OC 90.08
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(138) S(138) [CH2]OO[CH]OC 90.08
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(139) S(139) COC1COO1 90.08
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(140) S(140) COC1OCO1 90.08
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(141) SX(141) O=CCO[Pt] 59.04
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(142) SX(142) O=COCO[Pt] 75.04
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(143) SX(143) O=COOC[Pt] 75.04
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(144) SX(144) O=C(O)CO[Pt] 75.04
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(145) SX(145) O=C(O)OC[Pt] 75.04
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(146) SX(146) COCO[Pt] 61.06
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(147) SX(147) COOC[Pt] 61.06
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(148) SX(148) OCOCO[Pt] 77.06
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(149) SX(149) OCOOC[Pt] 77.06
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(150) S(150) [O]C(O)C([O])O 92.05
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(151) S(151) [O]C(O)O[CH]O 92.05
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(152) S(152) O[CH]OO[CH]O 92.05
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(153) S(153) OC1OOC1O 92.05
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(154) S(154) OC1OC(O)O1 92.05
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(155) S(155) O=COOCO 92.05
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(156) S(156) O=COC(O)O 92.05
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(157) S(157) COC([O])C([O])O 106.08
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(158) S(158) CO[CH]OC([O])O 106.08
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(159) S(159) COC([O])O[CH]O 106.08
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.42 45.34 56.67 61.39
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(160) S(160) CO[CH]OO[CH]O 106.08
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(161) S(161) COC1OOC1O 106.08
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(162) S(162) COC1OC(O)O1 106.08
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(163) S(163) COCOOC=O 106.08
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(164) S(164) COC(O)OC=O 106.08
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.00 44.09 16.55 19.69 29.02 32.01
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(165) SX(165) OC(O)O[Pt] 63.03
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.54 43.65 19.54 24.04 31.74 34.66
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(166) SX(166) OOC(O)[Pt] 63.03
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.81 50.71 20.13 26.58 35.01 38.63
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(167) SX(167) O=CC(O)O[Pt] 75.04
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.89 45.68 19.82 28.08 37.62 41.39
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(168) SX(168) O=COC(O)[Pt] 75.04
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.56 56.08 20.47 27.53 40.44 44.66
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(169) SX(169) O=COC(O)O[Pt] 91.04
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.09 52.40 24.67 35.94 46.12 49.45
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(170) SX(170) O=COOC(O)[Pt] 91.04
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.86 56.30 23.34 31.25 41.12 44.98
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(171) SX(171) O=C(O)C(O)O[Pt] 91.04
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.01 51.40 24.45 34.51 43.53 46.67
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(172) SX(172) O=C(O)OC(O)[Pt] 91.04
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.33 52.94 21.46 27.18 41.52 46.54
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(173) SX(173) COC(O)O[Pt] 77.06
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.90 50.39 24.86 33.94 45.60 50.22
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(174) SX(174) COOC(O)[Pt] 77.06
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.70 58.97 26.56 35.74 47.73 52.17
Gas phase thermo for [O]C(O)OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(175) SX(175) OCOC(O)O[Pt] 93.06
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.26 56.42 29.97 42.43 51.70 55.87
Gas phase thermo for O[CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(176) SX(176) OCOOC(O)[Pt] 93.06
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(177) S(177) COC([O])C([O])OC 120.10
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(178) S(178) CO[CH]OC([O])OC 120.10
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(179) S(179) CO[CH]OO[CH]OC 120.10
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(180) S(180) COC1OOC1OC 120.10
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(181) S(181) COC1OC(OC)O1 120.10
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.55 40.87 20.53 28.84 38.63 43.70
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(182) SX(182) COC(O)[Pt] 61.06
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.88 48.95 24.97 33.92 45.42 50.09
Gas phase thermo for CO[CH]OO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(183) SX(183) COC([Pt])OO 77.06
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.14 58.18 24.98 34.17 47.41 53.19
Gas phase thermo for COC([O])C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(184) SX(184) COC(C=O)O[Pt] 89.07
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.23 53.15 24.76 35.53 50.27 55.87
Gas phase thermo for CO[CH]OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(185) SX(185) COC([Pt])OC=O 89.07
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.90 63.56 25.28 35.10 52.88 59.21
Gas phase thermo for COC([O])OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(186) SX(186) COC(O[Pt])OC=O 105.07
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.42 59.88 29.60 43.40 58.70 63.94
Gas phase thermo for CO[CH]OOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(187) SX(187) COC([Pt])OOC=O 105.07
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.19 63.77 28.19 38.83 53.52 59.54
Gas phase thermo for COC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(188) SX(188) COC(O[Pt])C(=O)O 105.07
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.35 58.88 29.38 41.96 56.13 61.16
Gas phase thermo for CO[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(189) SX(189) COC([Pt])OC(=O)O 105.07
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.67 59.04 26.38 34.66 54.02 61.06
Gas phase thermo for COC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(190) SX(190) COC(OC)O[Pt] 91.09
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.23 57.86 29.69 41.52 58.02 64.75
Gas phase thermo for CO[CH]OOC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(191) SX(191) COOC([Pt])OC 91.09
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.03 66.44 31.51 43.23 60.20 66.75
Gas phase thermo for COC([O])OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(192) SX(192) COC(O[Pt])OCO 107.09
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.60 63.89 34.89 49.89 64.24 70.37
Gas phase thermo for CO[CH]OOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(193) SX(193) COC([Pt])OOCO 107.09
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.00 18.90 14.99 21.06 23.65 24.37
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(194) SX(194) OC(O)=[Pt] 46.03
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(196) CH4O2(196) OCO 48.04
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(197) SX(197) OCO.[Pt] 48.04
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(198) O2X2(198) [Pt]OO[Pt] 32.00
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.01 26.49 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2(S)(199) O2(S)(199) O=O.[Pt] 32.00
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(200) HO2X(200) OO[Pt] 33.01
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(201) CHO3X(201) O=COO[Pt] 61.02
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(202) SX(202) COO[Pt] 47.03
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(203) SX(203) OCOO[Pt] 63.03
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(204) H2O2X(204) OO.[Pt] 34.01
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(205) SX(205) OOC=[Pt] 46.03
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.26 21.29 25.32 27.48
Thermo library: DFT_QCI_thermo
 CH2O3(206) CH2O3(206) O=COO 62.02
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.05 34.10 17.81 23.09 27.26 29.62
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(207) SX(207) O=COO.[Pt] 62.02
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(208) CH2O3(208) O=C(O)O 62.02
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.77 28.34 18.43 25.11 29.12 30.28
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(209) SX(209) OOC(O)=[Pt] 62.02
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.20 30.80 15.95 23.16 28.89 30.70
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(210) SX(210) O=C(O)O.[Pt] 62.02
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(211) CH4O2(211) COO 48.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo for CH3OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(212) SX(212) COO.[Pt] 48.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(213) CH4O3(213) OCOO 64.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo for HOOCH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(214) SX(214) OCOO.[Pt] 64.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(215) C2O2(215) O=C=C=O 56.02
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.78 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(216) SX(216) O=C([Pt])C(=O)[Pt] 56.02
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 68.10 14.85 17.71 20.90 22.13
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111
 C2O2X(217) C2O2X(217) O=C=C=O.[Pt] 56.02
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(218) SX(218) O=CC(=O)[Pt] 57.03
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(219) SX(219) O=C(O)C(=O)[Pt] 73.03
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 26.85 13.46 18.70 26.21 29.89
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(220) SX(220) CC(=O)[Pt] 43.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.27 32.98 18.17 26.24 33.66 36.35
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(221) SX(221) O=C([Pt])CO 59.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(222) SX(222) O=C([Pt])OCO 75.04
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(223) SX(223) CC(=O)O[Pt] 59.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(224) SX(224) O=C(CO)O[Pt] 75.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(225) SX(225) O=COC=[Pt] 58.04
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.61 43.64 16.32 21.37 28.14 30.13
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
Binding energy corrected by LSR () from Pt111
 SX(226) SX(226) O=CC=O.[Pt] 58.04
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(227) SX(227) O=COOC=[Pt] 74.04
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.31 44.09 17.19 23.54 30.81 33.19
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(228) SX(228) O=COC=O.[Pt] 74.04
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(229) SX(229) O=C(O)OC=[Pt] 74.04
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.12 30.37 18.69 29.17 34.93 37.04
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(230) SX(230) O=COC(O)=[Pt] 74.04
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.11 52.03 19.93 26.00 33.81 36.22
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
 SX(231) SX(231) O=CC(=O)O.[Pt] 74.04
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 56.07 14.91 19.92 28.69 32.81
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(232) SX(232) CC=O.[Pt] 44.05
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(233) SX(233) COOC=[Pt] 60.05
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.19 39.92 18.99 27.33 35.87 39.25
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(234) SX(234) O=CCO.[Pt] 60.05
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(235) SX(235) OCOOC=[Pt] 76.05
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(236) SX(236) O=COCO.[Pt] 76.05
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.66 44.37 20.18 33.14 43.79 46.67
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(237) SX(237) O=COOC=O.[Pt] 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.32 37.09 23.54 37.03 43.44 45.10
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(238) SX(238) O=COOC(O)=[Pt] 90.03
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.43 51.19 21.82 29.97 36.71 38.47
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(239) SX(239) O=COC(=O)O.[Pt] 90.03
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(240) SX(240) COOC=O.[Pt] 76.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo for O=COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(241) SX(241) O=COOCO.[Pt] 92.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(242) S(242) O=C(O)C(=O)O 90.03
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.24 36.09 23.33 35.61 40.85 42.32
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(243) SX(243) O=C(O)OC(O)=[Pt] 90.03
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.73 44.21 22.64 30.72 40.13 42.13
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(244) SX(244) O=C(O)C(=O)O.[Pt] 90.03
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(245) SX(245) CC(=O)O.[Pt] 60.05
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(246) S(246) COC(=O)O 76.05
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 35.08 23.71 35.07 42.78 45.91
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(247) SX(247) COOC(O)=[Pt] 76.05
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 45.66 20.95 29.80 40.56 44.57
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(248) SX(248) COC(=O)O.[Pt] 76.05
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.91 49.01 21.77 29.72 39.95 44.21
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(249) SX(249) O=C(O)CO.[Pt] 76.05
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(250) S(250) O=C(O)OCO 92.05
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.49 41.11 28.85 43.52 49.03 51.51
Gas phase thermo for O[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(251) SX(251) OCOOC(O)=[Pt] 92.05
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(252) SX(252) O=C(O)OCO.[Pt] 92.05
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.84 44.46 19.66 26.74 37.91 42.90
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(253) SX(253) CC(O)O[Pt] 61.06
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.32 55.18 23.96 31.36 42.29 47.34
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(254) SX(254) OCC(O)O[Pt] 77.06
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.03 48.56 25.56 36.58 44.62 49.09
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(255) SX(255) OCOC(O)[Pt] 77.06
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(256) SX(256) CCO[Pt] 45.06
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(257) SX(257) COC[Pt] 45.06
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(258) SX(258) OCCO[Pt] 61.06
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(259) SX(259) OCOC[Pt] 61.06
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.07 35.03 17.12 23.83 35.54 41.32
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 DME(260) DME(260) COC.[Pt] 46.07
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(261) S(261) COOC 62.07
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(262) SX(262) COOC.[Pt] 62.07
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.59 42.83 22.06 31.87 41.61 47.00
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(263) SX(263) COCO.[Pt] 62.07
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(264) COOCO(264) COOCO 78.07
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo for COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(265) SX(265) COOCO.[Pt] 78.07
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo for OCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(266) SX(266) OCOCO.[Pt] 78.07
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(267) S(267) OCOOCO 94.07
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo for OCOOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(268) SX(268) OCOOCO.[Pt] 94.07
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
177.31 2.85 4.97 4.97 4.97 4.97
Gas phase thermo for C(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (1.00C) from Pt111
 CX2(269) CX2(269) [Pt]C#[Pt] 12.01
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 4.60 4.97 4.97 4.97 4.97
Gas phase thermo for O(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 OX2(270) OX2(270) [Pt]O[Pt] 16.00
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.98 -10.06 9.59 10.94 12.72 12.57
Gas phase thermo for [C-]=[O+][C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(271) SX(271) [Pt][O+]=[C-]OC#[Pt] 56.02
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.32 41.67 14.35 15.38 18.75 19.10
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(CsJ2_singlet-CsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(272) SX(272) [Pt][C-]=[O+]OC#[Pt] 56.02
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.32 14.44 17.23 18.22 20.83 21.25
Gas phase thermo for [C-]=[O+]C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(OJC=O) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(273) SX(273) O=C(O[Pt])OC#[Pt] 72.02
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.12 40.14 16.43 20.90 26.40 27.30
Gas phase thermo for [C-]=[O+]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical((O)CJOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(274) SX(274) O=C([Pt])OOC#[Pt] 72.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo for [C-]=[O+]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(275) SX(275) [Pt]OCOC#[Pt] 58.04
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo for [C-]=[O+]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CsJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(276) SX(276) [Pt]COOC#[Pt] 58.04
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.21 24.15 20.61 23.26 30.48 31.61
Gas phase thermo for [C-]=[O+]C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(277) SX(277) OC(O[Pt])OC#[Pt] 74.04
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.50 49.36 21.04 26.05 31.28 33.31
Gas phase thermo for [C-]=[O+]O[CH]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(278) SX(278) OC([Pt])OOC#[Pt] 74.04
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.87 31.62 25.52 30.74 42.98 46.13
Gas phase thermo for [C-]=[O+]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(279) SX(279) COC(O[Pt])OC#[Pt] 88.06
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.16 56.83 25.96 33.53 43.78 47.84
Gas phase thermo for [C-]=[O+]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C) from Pt111
 SX(280) SX(280) COC([Pt])OOC#[Pt] 88.06
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.53 3.64 5.17 7.49 9.44 10.72
Gas phase thermo for CH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C) from Pt111
 CHX(281) CHX(281) C#[Pt].[Pt] 13.02
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.56 10.07 8.09 9.13 9.92 10.61
Gas phase thermo for OH(D) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 HOX2(282) HOX2(282) O[Pt].[Pt] 17.01
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.02 12.61 9.87 12.33 15.57 16.91
Gas phase thermo for [C-]=[OH+] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(283) CHOX2(283) OC#[Pt].[Pt] 29.02
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.20 16.07 11.54 13.66 18.00 17.82
Gas phase thermo for [O][C][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 CO2X3(284) CO2X3(284) [Pt]OC(=[Pt])O[Pt] 44.01
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 CO2X2(285) CO2X2(285) [Pt]OOC#[Pt] 44.01
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.91 18.33 12.52 13.97 15.56 16.34
Gas phase thermo for HO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 HO2X(286) HO2X(286) OO[Pt].[Pt] 33.01
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.30 11.52 9.78 11.65 15.00 15.64
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(287) SX(287) OOC#[Pt].[Pt] 45.02
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.16 10.22 11.80 14.91 17.31 18.20
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
Binding energy corrected by LSR (1.00C) from Pt111
 C2OX2(288) C2OX2(288) O=C([Pt])C#[Pt] 40.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.97 5.15 9.94 13.49 16.47 17.74
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 CO2XX(289) CO2XX(289) O=C([Pt])O[Pt] 44.01
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.12 41.64 10.69 14.27 21.39 22.45
Gas phase thermo for [O][C]=[C][O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(290) SX(290) O=C([Pt])C(=[Pt])O[Pt] 56.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.27 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo for [C-]=[O+][C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(291) SX(291) O=C([Pt])OC#[Pt] 56.02
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo for C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(292) SX(292) O=C(C#[Pt])O[Pt] 56.02
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo for CO3t1 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X2(293) CO3X2(293) O=C(O[Pt])O[Pt] 60.01
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo for CO3t2 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X2(294) CO3X2(294) O=C([Pt])OO[Pt] 60.01
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.40 21.07 11.44 15.49 19.19 20.94
Gas phase thermo for C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(295) SX(295) O=CC#[Pt].[Pt] 41.03
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.79 27.26 12.55 16.02 19.83 21.37
Gas phase thermo for formyloxy from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(296) SX(296) O=CO[Pt].[Pt] 45.02
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.05 21.27 14.88 19.95 25.15 27.36
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(297) SX(297) O=CC(=[Pt])O[Pt] 57.03
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo for [C-]=[O+]O[CH] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(298) SX(298) [Pt]=COOC#[Pt] 57.03
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.47 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(299) SX(299) O=COC#[Pt].[Pt] 57.03
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(300) SX(300) O=COO[Pt].[Pt] 61.02
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.35 31.66 18.24 23.85 29.18 30.93
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(301) SX(301) O=COC(=[Pt])O[Pt] 73.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.92 41.17 15.94 21.65 29.73 31.33
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(302) SX(302) O=COOC#[Pt].[Pt] 73.03
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.30 28.26 15.67 20.98 24.52 25.95
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(303) SX(303) O=C(O)C#[Pt].[Pt] 57.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(304) SX(304) O=C(O)O[Pt].[Pt] 61.02
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.76 28.12 18.46 25.06 31.30 33.08
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(305) SX(305) O=C(O)C(=[Pt])O[Pt] 73.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.13 44.02 20.66 27.14 28.97 29.10
Gas phase thermo for [C-]=[O+]O[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (1.25C) from Pt111
 SX(306) SX(306) OC(=[Pt])OOC#[Pt] 73.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.99 15.02 18.54 20.54 24.54 25.82
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(307) SX(307) O=C(O)OC#[Pt].[Pt] 73.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.90 42.41 15.21 19.80 26.35 28.48
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(308) SX(308) OC(C#[Pt])O[Pt] 58.04
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.45 44.28 13.84 15.07 25.92 28.46
Gas phase thermo for [O]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(309) SX(309) OC(O[Pt])O[Pt] 62.02
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.05 -4.77 18.06 20.96 23.28 22.99
Gas phase thermo for [C-]=[O+][CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(310) SX(310) OC([Pt])OC#[Pt] 58.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.01 43.87 17.52 20.50 26.82 29.57
Gas phase thermo for [O]O[CH]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(311) SX(311) OC([Pt])OO[Pt] 62.02
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(312) SX(312) [Pt]OCC#[Pt] 42.04
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(313) SX(313) [Pt]OCO[Pt] 46.03
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(314) SX(314) [Pt]COC#[Pt] 42.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(315) SX(315) [Pt]COO[Pt] 46.03
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.42 17.82 13.10 18.91 26.36 30.06
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(316) SX(316) CC(=[Pt])O[Pt] 43.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.63 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(317) SX(317) COC#[Pt].[Pt] 43.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(318) SX(318) COO[Pt].[Pt] 47.03
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.77 24.58 16.25 23.04 31.91 35.62
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(319) SX(319) COC(=[Pt])O[Pt] 59.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.55 39.72 15.77 20.87 29.49 33.01
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(320) SX(320) COOC#[Pt].[Pt] 59.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.29 23.95 17.82 26.44 33.80 36.51
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(321) SX(321) OCC(=[Pt])O[Pt] 59.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.15 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(322) SX(322) OCOC#[Pt].[Pt] 59.04
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(323) SX(323) OCOO[Pt].[Pt] 63.03
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.68 27.85 21.67 32.07 39.25 42.77
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(324) SX(324) OCOC(=[Pt])O[Pt] 75.04
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.91 45.75 20.91 29.27 35.72 38.55
Gas phase thermo for [C-]=[O+]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(325) SX(325) OCOOC#[Pt].[Pt] 75.04
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
284.53 24.50 14.01 15.40 16.56 16.18
Gas phase thermo for [CH2][C][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(326) C2OX3(326) [Pt]OC(=[Pt])C#[Pt] 40.02
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
253.51 28.69 14.59 14.65 15.79 15.41
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.50C) from
Pt111
 C2OX3(327) C2OX3(327) [Pt].[Pt]#COC#[Pt] 40.02
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 CO2X3(328) CO2X3(328) [Pt].[Pt]OOC#[Pt] 44.01
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
248.46 33.42 18.22 20.14 22.22 21.76
Gas phase thermo for [O][C][C][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (1.00C+1.00O) from
Pt111
 SX(329) SX(329) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.84 20.29 15.39 19.76 22.15 22.54
Gas phase thermo for [C]O[C]=O from Thermo library: DFT_QCI_thermo +
radical((O)CJOCH3) + radical(CJ3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 SX(330) SX(330) [Pt]OC(=[Pt])OC#[Pt] 56.02
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.12 41.67 14.35 15.38 18.75 19.10
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(CsJ2_singlet-CsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(331) SX(331) [Pt].[Pt]#COOC#[Pt] 56.02
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.40 23.39 7.75 8.02 8.30 8.41
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2X(332) H2X(332) [H][H].[Pt] 2.02
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.72 21.15 8.97 11.57 14.34 15.67
Gas phase thermo for [C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(333) CHOX2(333) OC([Pt])=[Pt] 29.02
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.78 7.34 6.78 8.36 10.58 11.38
Gas phase thermo for [C]=O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*(=R)) Binding energy corrected by LSR (0.50C)
from Pt111
 COX2(334) COX2(334) O=C=[Pt].[Pt] 28.01
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.14 10.98 6.67 8.19 10.24 11.34
Gas phase thermo for [CH] from Thermo library: primaryThermoLibrary +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHX2(335) CHX2(335) [Pt]C=[Pt] 13.02
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.38 27.48 14.51 20.16 24.47 25.67
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(336) SX(336) [Pt][O+]=[C-]OC=[Pt] 57.03
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo for [CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(337) SX(337) O=C(O[Pt])OC=[Pt] 73.03
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo for [CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(338) SX(338) O=C([Pt])OOC=[Pt] 73.03
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(339) SX(339) [Pt]OCOC=[Pt] 59.04
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(340) SX(340) [Pt]COOC=[Pt] 59.04
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.77 47.53 21.66 25.79 35.77 38.14
Gas phase thermo for [CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(341) SX(341) OC(O[Pt])OC=[Pt] 75.04
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.28 40.87 23.85 31.79 38.41 40.63
Gas phase thermo for [CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(342) SX(342) OC([Pt])OOC=[Pt] 75.04
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.11 55.01 26.58 33.28 48.27 52.67
Gas phase thermo for [CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(343) SX(343) COC(O[Pt])OC=[Pt] 89.07
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.95 48.34 28.80 39.23 51.08 55.09
Gas phase thermo for [CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(344) SX(344) COC([Pt])OOC=[Pt] 89.07
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.87 3.94 7.21 10.22 13.31 15.26
Gas phase thermo for CH2(T) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 CH2X2(345) CH2X2(345) C=[Pt].[Pt] 14.03
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.30 18.57 11.77 15.08 18.59 20.43
Gas phase thermo for HCOH(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(346) SX(346) OC=[Pt].[Pt] 30.03
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.57 21.41 12.12 12.25 20.56 21.78
Gas phase thermo for [O][CH][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(347) SX(347) [Pt]OC([Pt])O[Pt] 45.02
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(348) SX(348) [Pt]OOC=[Pt] 45.02
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(349) SX(349) OOC=[Pt].[Pt] 46.03
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.96 17.39 13.45 17.23 20.56 22.10
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(350) SX(350) O=C([Pt])C=[Pt] 41.03
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.67 29.07 16.57 22.82 27.76 29.26
Gas phase thermo for [O][CH][C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(351) SX(351) O=C([Pt])C([Pt])O[Pt] 57.03
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(352) SX(352) O=C([Pt])OC=[Pt] 57.03
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.33 33.30 14.96 19.25 24.22 26.32
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(353) SX(353) O=C=CO[Pt].[Pt] 57.03
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo for [CH]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(354) SX(354) O=C(C=[Pt])O[Pt] 57.03
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.70 20.05 11.98 18.14 23.84 26.33
Gas phase thermo for ketene(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(355) SX(355) O=CC=[Pt].[Pt] 42.04
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.28 23.07 16.49 23.14 30.05 32.32
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(356) SX(356) O=CC([Pt])O[Pt] 58.04
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(357) SX(357) [Pt]=COOC=[Pt] 58.04
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(358) SX(358) O=COC=[Pt].[Pt] 58.04
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.39 31.31 17.68 24.65 32.42 34.98
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(359) SX(359) O=COC([Pt])O[Pt] 74.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(360) SX(360) O=COOC=[Pt].[Pt] 74.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.85 27.72 13.60 21.04 29.28 32.65
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(361) SX(361) O=C(O)C=[Pt].[Pt] 58.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.79 31.46 20.20 27.63 35.96 38.33
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(362) SX(362) O=C(O)C([Pt])O[Pt] 74.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.91 35.53 23.46 32.94 36.04 36.46
Gas phase thermo for [CH]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(363) SX(363) OC(=[Pt])OOC=[Pt] 74.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(364) SX(364) O=C(O)OC=[Pt].[Pt] 74.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.58 37.83 16.57 23.19 31.64 35.19
Gas phase thermo for [CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(365) SX(365) OC(C=[Pt])O[Pt] 59.04
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.68 35.97 22.15 27.57 32.16 34.22
Gas phase thermo for [CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(366) SX(366) OC([Pt])OC=[Pt] 59.04
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(367) SX(367) [Pt]OCC=[Pt] 43.04
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(368) SX(368) [Pt]COC=[Pt] 43.04
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.95 21.51 15.02 21.68 30.60 35.00
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(369) SX(369) CC([Pt])O[Pt] 44.05
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(370) SX(370) COC=[Pt].[Pt] 44.05
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(371) SX(371) COOC=[Pt].[Pt] 60.05
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.40 27.27 19.68 29.29 37.96 41.41
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(372) SX(372) OCC([Pt])O[Pt] 60.05
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.73 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(373) SX(373) OCOC=[Pt].[Pt] 60.05
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.72 28.88 21.12 32.88 42.47 46.82
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(374) SX(374) OCOC([Pt])O[Pt] 76.05
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(375) SX(375) OCOOC=[Pt].[Pt] 76.05
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
235.08 26.67 14.28 17.60 21.12 21.83
Gas phase thermo for [CH][C][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(376) SX(376) [Pt]OC(=[Pt])C=[Pt] 41.03
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
244.37 31.59 15.92 17.72 20.53 21.40
Gas phase thermo for [CH2][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CCsJOH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(1.00C+0.50O) from Pt111
 SX(377) SX(377) [Pt]OC([Pt])C#[Pt] 41.03
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
205.67 -39.06 14.11 15.67 13.74 10.64
Gas phase thermo for [C-]=[O+][CH] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(378) SX(378) [Pt].[Pt]=COC#[Pt] 41.03
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(379) SX(379) [Pt].[Pt]OOC=[Pt] 45.02
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.61 37.45 19.11 21.56 25.72 26.74
Gas phase thermo for [O][C][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C+1.00O) from
Pt111
 SX(380) SX(380) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.80 24.65 18.53 24.03 26.68 26.44
Gas phase thermo for [CH]O[C][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(381) SX(381) [Pt]OC(=[Pt])OC=[Pt] 57.03
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.94 19.57 14.89 20.66 26.64 28.29
Gas phase thermo for [C]OC=O from Thermo library: DFT_QCI_thermo + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(382) SX(382) [Pt]OC([Pt])OC#[Pt] 57.03
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo for [C-]=[O+]O[CH] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(383) SX(383) [Pt].[Pt]=COOC#[Pt] 57.03
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.23 29.32 15.13 19.06 24.56 26.82
Gas phase thermo for [CH][CH][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(384) SX(384) [Pt]OC([Pt])C=[Pt] 42.04
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.83 25.01 16.82 20.66 23.69 24.36
Gas phase thermo for [CH]O[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(385) SX(385) [Pt].[Pt]=COC=[Pt] 42.04
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.76 38.72 20.00 22.98 29.22 31.72
Gas phase thermo for [O][CH][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(386) SX(386) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.17 29.99 18.90 22.92 28.98 30.65
Gas phase thermo for [CH]O[CH][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(387) SX(387) [Pt]OC([Pt])OC=[Pt] 58.04
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.82 36.45 13.22 20.21 29.34 31.77
Gas phase thermo for [O]C=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(388) SX(388) [Pt].[Pt]OC=CO[Pt] 58.04
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(389) SX(389) [Pt].[Pt]=COOC=[Pt] 58.04
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.00 25.59 9.79 13.51 18.06 20.24
Gas phase thermo for HCOH(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(390) SX(390) OC([Pt])[Pt] 30.03
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.11 15.32 9.68 11.85 14.79 16.22
Gas phase thermo for HCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 HCOX(391) HCOX(391) O=C[Pt].[Pt] 29.02
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.73 13.91 7.95 10.27 13.62 15.44
Gas phase thermo for CH2(T) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 CH2X2(392) CH2X2(392) [Pt]C[Pt] 14.03
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.06 36.60 16.34 22.99 29.08 31.29
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(393) SX(393) [Pt]OC[C-]=[O+][Pt] 58.04
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.13 37.62 16.46 22.87 28.69 30.83
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(394) SX(394) [Pt]CO[C-]=[O+][Pt] 58.04
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo for [O]CC([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(395) SX(395) O=C(CO[Pt])O[Pt] 74.04
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(396) SX(396) O=C(O[Pt])OC[Pt] 74.04
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo for [O]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(397) SX(397) O=C([Pt])OCO[Pt] 74.04
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(398) SX(398) O=C([Pt])OOC[Pt] 74.04
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(399) SX(399) [Pt]OCCO[Pt] 60.05
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(400) SX(400) [Pt]COCO[Pt] 60.05
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(401) SX(401) [Pt]COOC[Pt] 60.05
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.83 49.37 23.00 28.45 39.69 44.17
Gas phase thermo for [O]CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(402) SX(402) OC(CO[Pt])O[Pt] 76.05
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.28 47.32 21.05 26.35 39.13 43.16
Gas phase thermo for [CH2]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(403) SX(403) OC(O[Pt])OC[Pt] 76.05
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.48 48.75 22.86 31.94 41.56 45.52
Gas phase thermo for [O]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(404) SX(404) OC([Pt])OCO[Pt] 76.05
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.76 49.57 24.55 33.13 42.87 46.63
Gas phase thermo for [CH2]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(405) SX(405) OC([Pt])OOC[Pt] 76.05
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.16 56.84 27.02 36.31 52.06 58.46
Gas phase thermo for COC([O])C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (1.00O) from Pt111
 SX(406) SX(406) COC(CO[Pt])O[Pt] 90.08
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.62 54.79 25.96 33.83 51.63 57.69
Gas phase thermo for [CH2]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(407) SX(407) COC(O[Pt])OC[Pt] 90.08
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 56.23 27.80 39.38 54.20 59.99
Gas phase thermo for CO[CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(408) SX(408) COC([Pt])OCO[Pt] 90.08
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.91 57.05 29.42 40.67 55.38 61.14
Gas phase thermo for [CH2]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(409) SX(409) COC([Pt])OOC[Pt] 90.08
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.41 13.75 8.93 12.17 17.15 19.95
Gas phase thermo for CH3 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3X(410) CH3X(410) C[Pt].[Pt] 15.03
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 17.08 12.33 16.41 22.10 24.79
Gas phase thermo for CH2OH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(411) SX(411) OC[Pt].[Pt] 31.03
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.26 13.86 12.07 15.86 22.36 25.43
Gas phase thermo for CH3O from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 CH3OX(412) CH3OX(412) CO[Pt].[Pt] 31.03
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.98 30.58 14.36 20.25 26.66 29.76
Gas phase thermo for HOCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(413) SX(413) OCO[Pt].[Pt] 47.03
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(414) SX(414) OOC[Pt].[Pt] 47.03
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.50 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(415) SX(415) O=C([Pt])C[Pt] 42.04
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(416) SX(416) O=C([Pt])CO[Pt] 58.04
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(417) SX(417) O=C([Pt])OC[Pt] 58.04
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo for [CH2]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(418) SX(418) O=C(C[Pt])O[Pt] 58.04
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.31 29.12 12.34 18.77 27.17 31.12
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(419) SX(419) O=CC[Pt].[Pt] 43.04
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(420) SX(420) O=CCO[Pt].[Pt] 59.04
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(421) SX(421) O=COC[Pt].[Pt] 59.04
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(422) SX(422) O=COCO[Pt].[Pt] 75.04
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(423) SX(423) O=COOC[Pt].[Pt] 75.04
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.53 35.07 16.12 23.92 33.86 37.52
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(424) SX(424) O=C(O)C[Pt].[Pt] 59.04
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 33.45 21.73 33.04 38.87 41.17
Gas phase thermo for [O]CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(425) SX(425) OC(=[Pt])OCO[Pt] 75.04
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.01 34.26 23.42 34.25 40.13 42.30
Gas phase thermo for [CH2]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(426) SX(426) OC(=[Pt])OOC[Pt] 75.04
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(427) SX(427) O=C(O)CO[Pt].[Pt] 75.04
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(428) SX(428) O=C(O)OC[Pt].[Pt] 75.04
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.05 47.88 18.34 24.93 35.03 39.11
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(429) SX(429) OC(C[Pt])O[Pt] 60.05
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.83 35.75 21.53 28.11 35.54 39.23
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(430) SX(430) OC([Pt])OC[Pt] 60.05
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(431) SX(431) [Pt]CCO[Pt] 44.05
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(432) SX(432) [Pt]COC[Pt] 44.05
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(433) SX(433) COC[Pt].[Pt] 45.06
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(434) SX(434) CCO[Pt].[Pt] 45.06
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(435) SX(435) COCO[Pt].[Pt] 61.06
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(436) SX(436) COOC[Pt].[Pt] 61.06
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(437) SX(437) OCOC[Pt].[Pt] 61.06
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(438) SX(438) OCCO[Pt].[Pt] 61.06
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(439) SX(439) OCOCO[Pt].[Pt] 77.06
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(440) SX(440) OCOOC[Pt].[Pt] 77.06
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.75 26.75 15.29 19.31 24.11 25.60
Gas phase thermo for [CH2][C][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(441) SX(441) [Pt]CC(=[Pt])O[Pt] 42.04
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(442) SX(442) [Pt].[Pt]COC#[Pt] 42.04
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(443) SX(443) [Pt].[Pt]OCC#[Pt] 42.04
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(444) SX(444) [Pt].[Pt]OCO[Pt] 46.03
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(445) SX(445) [Pt].[Pt]COO[Pt] 46.03
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.66 32.07 17.87 21.84 28.57 30.93
Gas phase thermo for [O][C]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(446) SX(446) [Pt]OCC(=[Pt])O[Pt] 58.04
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.56 25.78 18.63 25.33 30.26 31.55
Gas phase thermo for [CH2]O[C][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(447) SX(447) [Pt]COC(=[Pt])O[Pt] 58.04
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo for [C-]=[O+]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(448) SX(448) [Pt].[Pt]OCOC#[Pt] 58.04
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo for [C-]=[O+]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CsJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(449) SX(449) [Pt].[Pt]COOC#[Pt] 58.04
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.90 29.40 16.14 20.76 27.56 30.59
Gas phase thermo for [CH2][CH][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCsJOH) + radical(CJCO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(450) SX(450) [Pt]CC([Pt])O[Pt] 43.04
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(451) SX(451) [Pt].[Pt]COC=[Pt] 43.04
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(452) SX(452) [Pt].[Pt]OCC=[Pt] 43.04
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.50 39.16 19.79 24.16 32.53 36.15
Gas phase thermo for [O][CH]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(453) SX(453) [Pt]OCC([Pt])O[Pt] 59.04
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.93 31.12 19.00 24.24 32.55 35.77
Gas phase thermo for [CH2]O[CH][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(454) SX(454) [Pt]COC([Pt])O[Pt] 59.04
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(455) SX(455) [Pt].[Pt]OCOC=[Pt] 59.04
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(456) SX(456) [Pt].[Pt]COOC=[Pt] 59.04
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(457) SX(457) [Pt].[Pt]CCO[Pt] 44.05
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(458) SX(458) [Pt].[Pt]COC[Pt] 44.05
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(459) SX(459) [Pt].[Pt]COCO[Pt] 60.05
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(460) SX(460) [Pt].[Pt]COOC[Pt] 60.05
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(461) SX(461) [Pt].[Pt]OCCO[Pt] 60.05

Reactions (1143)

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Reaction List:

IndexReactionFamily
1. O2(25) + H(24) ⇔ O(26) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(25), OH(27); H(24), O(26); O2(25)+H(24)=O(26)+OH(27) 1.040000e+14 0.000 15.286
2. O(26) + H2(2) ⇔ H(24) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(26)+H2(2)=H(24)+OH(27) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(26)+H2(2)=H(24)+OH(27) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(27) + H2(2) ⇔ H(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), H2O(5); H2(2), H(24); OH(27)+H2(2)=H(24)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(27) + OH(27) ⇔ O(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), H2O(5); OH(27), O(26); OH(27)+OH(27)=O(26)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); H2(2), H(24); H2(2)+M=H(24)+H(24)+M 4.577e+19 -1.400 104.380 Ar(28)/0.00/ He(29)/0.00/
6. Ar(28) + H2(2) ⇔ Ar(28) + H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); Ar(28), Ar(28); Ar(28), H(24); Ar(28)+H2(2)=Ar(28)+H(24)+H(24) 5.840000e+18 -1.100 104.380
7. He(29) + H2(2) ⇔ He(29) + H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); He(29), He(29); He(29), H(24); He(29)+H2(2)=He(29)+H(24)+H(24) 5.840000e+18 -1.100 104.380
8. O(26) + O(26) ⇔ O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); O(26), O2(25); O(26)+O(26)+M=O2(25)+M 6.165e+15 -0.500 0.000 Ar(28)/0.00/ He(29)/0.00/
9. Ar(28) + O(26) + O(26) ⇔ Ar(28) + O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); Ar(28), Ar(28); O(26), Ar(28); Ar(28)+O(26)+O(26)=Ar(28)+O2(25) 1.886000e+13 0.000 -1.788
10. He(29) + O(26) + O(26) ⇔ He(29) + O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); He(29), He(29); O(26), He(29); He(29)+O(26)+O(26)=He(29)+O2(25) 1.886000e+13 0.000 -1.788
11. O(26) + H(24) ⇔ OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), OH(27); H(24), OH(27); O(26)+H(24)+M=OH(27)+M 4.714e+18 -1.000 0.000 Ar(28)/0.75/ He(29)/0.75/
12. H2O(5) ⇔ H(24) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(24); H2O(5), OH(27); H2O(5)+M=H(24)+OH(27)+M 6.064e+27 -3.322 120.790 O2(25)/1.50/ He(29)/1.10/
13. H2O(5) + H2O(5) ⇔ H(24) + OH(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(24); H2O(5), OH(27); H2O(5)+H2O(5)=H(24)+OH(27)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(25) + H(24) ⇔ HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(25), HO2(30); H(24), HO2(30); O2(25)+H(24)(+M)=HO2(30)(+M) 4.651e+12 0.440 0.000 O2(25)/1.10/ He(29)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(24) + HO2(30) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); H(24), H2(2); H(24)+HO2(30)=O2(25)+H2(2) 2.750000e+06 2.090 -1.451
16. H(24) + HO2(30) ⇔ OH(27) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), OH(27); H(24), OH(27); H(24)+HO2(30)=OH(27)+OH(27) 7.079000e+13 0.000 0.295
17. O(26) + HO2(30) ⇔ O2(25) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); O(26), OH(27); O(26)+HO2(30)=O2(25)+OH(27) 2.850000e+10 1.000 -0.724
18. OH(27) + HO2(30) ⇔ O2(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); OH(27), H2O(5); OH(27)+HO2(30)=O2(25)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(30) + HO2(30) ⇔ O2(25) + H2O2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(30)+HO2(30)=O2(25)+H2O2(31) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(30)+HO2(30)=O2(25)+H2O2(31) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(31) ⇔ OH(27) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), OH(27); H2O2(31), OH(27); H2O2(31)(+M)=OH(27)+OH(27)(+M) 2.000e+12 0.900 48.749 O2(25)/1.20/ H2O2(31)/7.70/ He(29)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(24) + H2O2(31) ⇔ OH(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), H2O(5); H(24), OH(27); H(24)+H2O2(31)=OH(27)+H2O(5) 2.410000e+13 0.000 3.970
22. H(24) + H2O2(31) ⇔ HO2(30) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), HO2(30); H(24), H2(2); H(24)+H2O2(31)=HO2(30)+H2(2) 4.820000e+13 0.000 7.950
23. O(26) + H2O2(31) ⇔ OH(27) + HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), HO2(30); O(26), OH(27); O(26)+H2O2(31)=OH(27)+HO2(30) 9.550000e+06 2.000 3.970
24. OH(27) + H2O2(31) ⇔ HO2(30) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(27)+H2O2(31)=HO2(30)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(27)+H2O2(31)=HO2(30)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(24) + HO2(30) ⇔ O(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), H2O(5); H(24), O(26); H(24)+HO2(30)=O(26)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(24) + HO2(30) ⇔ H2O2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(24), H2O2(31); HO2(30), H2O2(31); H(24)+HO2(30)+M=H2O2(31)+M 6.000e+14 1.250 -0.270
27. OH(27) + OH(27) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), O2(25); OH(27), H2(2); OH(27)+OH(27)=O2(25)+H2(2) 2.000000e+11 0.510 50.500
28. O(26) + H2O(5) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(25); O(26), H2(2); O(26)+H2O(5)=O2(25)+H2(2) 1.070000e+10 0.970 68.700
29. O(26) + H2O2(31) ⇔ O2(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), O2(25); O(26), H2O(5); O(26)+H2O2(31)=O2(25)+H2O(5) 8.430000e+11 0.000 3.970
30. O(26) + OH(27) ⇔ HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), HO2(30); OH(27), HO2(30); O(26)+OH(27)+M=HO2(30)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(25) ⇔ O*(11) + O*(11) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -72.80
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(25), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(25)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(32) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 61.18
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 62.46
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CX(32); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(32) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(32) ⇔ H*(10) + CO*(14) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -64.60
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -64.56
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(32), CO*(14); OH*(12), H*(10); OH*(12)+CX(32)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(32) + CO2*(15) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = 11.71
G298 (kcal/mol) = 56.41
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(32); CO*(14)+CO*(14)=CX(32)+CO2*(15) 1.620000e+14 0.500 57.768
37. O*(11) + CHX(33) ⇔ X(1) + HCO*(16) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -28.65
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -31.95
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CHX(33), HCO*(16); O*(11), X(1); O*(11)+CHX(33)=X(1)+HCO*(16) 4.590000e+20 0.000 26.267
40. H(24) + HCO(34) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(34), CH2O(6); H(24), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(24)+HCO(34)=CH2O(6) 4.680000e+10 0.000 -4.530
43. CH2O2(35) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(35), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(35)=HCOOH(7) 7.796000e+11 0.486 5.464
44. OH(27) + HCO(34) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(27), HCOOH(7); HCO(34), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(27)+HCO(34)=HCOOH(7) 7.700000e+13 0.000 0.000
45. H(24) + CHO2(36) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(24), HCOOH(7); CHO2(36), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(24)+CHO2(36)=HCOOH(7) 5.610300e+12 0.315 0.000
46. H(24) + HOCO(37) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(37), HCOOH(7); H(24), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+HOCO(37)=HCOOH(7) 9.102870e+19 -2.744 0.000
47. H2O(5) + CH2(S)(38) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(38), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(38)=CH3OH(8) 1.437638e+11 0.444 -1.216
48. OH(27) + CH3(39) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(27), CH3OH(8); CH3(39), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(27)+CH3(39)=CH3OH(8) 6.030000e+13 0.000 0.000
49. H(24) + CH3O(40) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(24), CH3OH(8); CH3O(40), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH3O(40)=CH3OH(8) 2.805150e+12 0.315 0.000
50. H(24) + CH2OH(41) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(41), CH3OH(8); H(24), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH2OH(41)=CH3OH(8) 7.882130e+12 0.315 0.000
52. CH2(S)(38) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(38), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(38)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
53. CO2(4) + CH4(42) ⇔ HCOOCH3(9) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 34.05
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(4), HCOOCH3(9); CH4(42), HCOOCH3(9); ! Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4(42)=HCOOCH3(9) 3.624000e+04 2.830 79.200
54. C2H4O2(43) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(43), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(43)=HCOOCH3(9) 1.487400e+09 1.045 15.153
55. C2H4O2(44) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(44), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(44)=HCOOCH3(9) 5.142224e+08 0.311 5.969
56. CHO2(36) + CH3(39) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(36), HCOOCH3(9); CH3(39), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(36)+CH3(39)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
57. HCO(34) + CH3O(40) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(34), HCOOCH3(9); CH3O(40), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(34)+CH3O(40)=HCOOCH3(9) 1.064770e+11 0.348 0.000
58. H(24) + C2H3O2(45) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.53
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(45), HCOOCH3(9); H(24), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+C2H3O2(45)=HCOOCH3(9) 7.882130e+12 0.315 0.000
59. H(24) + CH3OCO(46) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(24), HCOOCH3(9); CH3OCO(46), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH3OCO(46)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
60. X(1) + H(24) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -46.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(24), H*(10); X(1), H*(10); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H(24)=H*(10) 8.500e-01 0.000 0.000 STICK
61. X(1) + OH(27) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(27), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(27)=OH*(12) 8.500e-01 0.000 0.000 STICK
64. X(1) + HCO(34) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -41.19
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(34), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(34)=HCO*(16) 8.500e-01 0.000 0.000 STICK
65. X(1) + CHO2(36) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(36), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(36)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
68. X(1) + HOCO(37) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -29.74
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -19.98
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(37), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(37)=COOH*(18) 8.500e-01 0.000 0.000 STICK
72. X(1) + CH3O(40) ⇔ CH3O*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(40), CH3O*(21); X(1), CH3O*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(40)=CH3O*(21) 8.500e-01 0.000 0.000 STICK
74. CH3O*(21) ⇔ CH3OX(47) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.4+10.4+10.9
SurfaceArrhenius(A=(3.33867e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -13.75
! Template reaction: Surface_Migration ! Flux pairs: CH3O*(21), CH3OX(47); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration CH3O*(21)=CH3OX(47) 3.338668e+12 0.000 14.465
75. X(1) + HOCH2O(48) ⇔ CH3O2*(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(48), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(48)=CH3O2*(22) 8.500e-01 0.000 0.000 STICK
78. CH3O2*(22) ⇔ CH3O2X(49) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-2.5+2.4+4.8
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(278.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 66.68
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction. CH3O2*(22)=CH3O2X(49) 1.112889e+12 0.000 66.535
79. CH3O2*(22) ⇔ CH3O2X(50) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.2+10.2+10.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 3.21
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 2.13
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(50); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(22)=CH3O2X(50) 2.225779e+12 0.000 14.465
87. X(1) + X(1) + CH2O(6) ⇔ O*(11) + CH2X(54) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 7.55
S298 (cal/mol*K) = -44.16
G298 (kcal/mol) = 20.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(6), O*(11); CH2O(6), CH2X(54); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+CH2O(6)=O*(11)+CH2X(54) 1.000e-02 0.000 10.000 STICK
88. X(1) + X(1) + HCOOH(7) ⇔ SX(55) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(55); X(1), SX(55); HCOOH(7), SX(55); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOH(7)=SX(55) 1.000e-01 0.000 0.000 STICK
92. X(1) + X(1) + HCOOH(7) ⇔ O*(11) + CH2OX(56) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(89.8669,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.07
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = 33.61
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOH(7), O*(11); HCOOH(7), CH2OX(56); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double ! Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOH(7)=O*(11)+CH2OX(56) 1.000e-02 0.000 21.479 STICK
93. X(1) + X(1) + CH3OH(8) ⇔ OH*(12) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(31.2516,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 31.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.37
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = 17.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), OH*(12); CH3OH(8), CH3X(57); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 31.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3OH(8)=OH*(12)+CH3X(57) 1.600e-02 0.000 7.469 STICK
95. X(1) + X(1) + CH3OH(8) ⇔ H*(10) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.60
S298 (cal/mol*K) = -39.93
G298 (kcal/mol) = 1.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), CH3OX(47); CH3OH(8), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3OH(8)=H*(10)+CH3OX(47) 4.800e-02 0.000 0.000 STICK
96. X(1) + X(1) + HCOOCH3(9) ⇔ SX(58) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(58); X(1), SX(58); HCOOCH3(9), SX(58); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(58) 1.000e-01 0.000 0.000 STICK
97. X(1) + X(1) + HCOOCH3(9) ⇔ HCOO*(17) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(66.1374,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 66.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.77
S298 (cal/mol*K) = -27.94
G298 (kcal/mol) = 25.09
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), HCOO*(17); HCOOCH3(9), CH3X(57); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 66.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=HCOO*(17)+CH3X(57) 1.600e-02 0.000 15.807 STICK
99. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(59) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(52.0906,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.11
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(59); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(59) 4.800e-02 0.000 12.450 STICK
100. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(65.1253,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.72
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(60); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(60) 1.600e-02 0.000 15.565 STICK
101. X(1) + X(1) + HCOOCH3(9) ⇔ O*(11) + C2H4OX(61) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(316.597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 75.67
S298 (cal/mol*K) = -39.74
G298 (kcal/mol) = 87.51
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOCH3(9), O*(11); HCOOCH3(9), C2H4OX(61); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HCOOCH3(9)=O*(11)+C2H4OX(61) 1.000e-02 0.000 75.668 STICK
102. X(1) + HCOOCH3(9) ⇔ SX(62) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 5 used for Adsorbate;VacantSite Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(62); HCOOCH3(9), SX(62); ! From training reaction 5 used for Adsorbate;VacantSite ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(62) 1.000e-01 0.000 3.652 STICK
114. X(1) + COOH*(18) ⇔ HOCOXX(65) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.9+15.1+15.7
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(65.215,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 15.59
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = 19.52
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOXX(65); COOH*(18), HOCOXX(65); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOXX(65) 4.270000e+19 0.549 15.587
115. X(1) + HCOOH*(19) ⇔ O*(11) + CH2OX(56) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(57.6514,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [OC;VacantSite] family: Surface_Dissociation_Double_vdW metal: None""")
H298 (kcal/mol) = 27.05
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HCOOH*(19), O*(11); HCOOH*(19), CH2OX(56); ! Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [OC;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None X(1)+HCOOH*(19)=O*(11)+CH2OX(56) 1.641000e+20 0.000 57.651
119. X(1) + HCOOH*(19) ⇔ SX(55) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -16.26
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), SX(55); HCOOH*(19), SX(55); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+HCOOH*(19)=SX(55) 2.000000e+19 0.000 0.000
120. X(1) + CH2O*(20) ⇔ O*(11) + CH2X(54) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(20), O*(11); CH2O*(20), CH2X(54); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(20)=O*(11)+CH2X(54) 1.641000e+20 0.000 57.651
124. X(1) + CH3O*(21) ⇔ O*(11) + CH3X(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 0.60
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O*(21), O*(11); CH3O*(21), CH3X(57); ! From training reaction 11 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3O*(21)=O*(11)+CH3X(57) 8.733000e+20 0.000 10.838
127. X(1) + CH3O2*(22) ⇔ O*(11) + CH3OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(46.3517,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 15 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training This reaction matched rate rule [O-C;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -15.82
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2*(22), O*(11); CH3O2*(22), CH3OX(47); ! Matched reaction 15 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training ! This reaction matched rate rule [O-C;VacantSite] ! family: Surface_Dissociation ! metal: None X(1)+CH3O2*(22)=O*(11)+CH3OX(47) 1.864000e+22 0.000 46.352
128. X(1) + CH3OH*(23) ⇔ OH*(12) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 19.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(23), OH*(12); CH3OH*(23), CH3X(57); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(23)=OH*(12)+CH3X(57) 3.562000e+21 0.000 37.589
130. H*(10) + CH3OX(47) ⇔ X(1) + CH3OH*(23) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.2+12.0+13.3
SurfaceArrhenius(A=(2.783e+17,'m^2/(mol*s)'), n=0, Ea=(37.5887,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = -3.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(47), CH3OH*(23); H*(10), CH3OH*(23); ! Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None H*(10)+CH3OX(47)=X(1)+CH3OH*(23) 2.783000e+21 0.000 37.589
131. H(24) + HCO(34) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(24), H2(2); HCO(34), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(24)+HCO(34)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
134. H(24) + HOCO(37) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); HOCO(37), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(24)+HOCO(37)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
135. H(24) + CHO2(36) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(24)+CHO2(36)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
136. H(24) + CH2OH(41) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); CH2OH(41), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(24)+CH2OH(41)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
137. H(24) + CH3O(40) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(24)+CH3O(40)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
138. H(24) + CH3O2(66) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); CH3O2(66), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+CH3O2(66)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
139. H(24) + HOCH2O(48) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+HOCH2O(48)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
140. H(24) + C2H5O2(67) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); C2H5O2(67), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(24)+C2H5O2(67)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
141. H(24) + C2H5O2(68) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+C2H5O2(68)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
142. OH(27) + HCO(34) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(27), H2O(5); HCO(34), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(27)+HCO(34)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
143. CO(3) + CH2O(6) ⇔ C2H2O2(69) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.69
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 12.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH2O(6), C2H2O2(69); CO(3), C2H2O2(69); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH2O(6)=C2H2O2(69) 1.183970e+05 2.368 72.970
144. HCO(34) + HCO(34) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(34), CH2O(6); HCO(34), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(34)+HCO(34)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
145. CO(3) + HCOOH(7) ⇔ C2H2O3(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(70); CO(3), C2H2O3(70); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(70) 1.270000e-01 3.700 53.360
146. CO(3) + HCOOH(7) ⇔ C2H2O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.34
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = 15.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(71); CO(3), C2H2O3(71); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(71) 5.919848e+04 2.368 72.970
147. HCO(34) + CHO2(36) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(36), HCOOH(7); HCO(34), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(34)+CHO2(36)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
148. HCO(34) + HOCO(37) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(34)+HOCO(37)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
149. C2H2O3(72) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(72), CO(3); C2H2O3(72), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(72)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
150. C2H2O3(73) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(73), CO(3); C2H2O3(73), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(73)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
151. CO(3) + CH3OH(8) ⇔ C2H4O2(74) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.86
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(74); CO(3), C2H4O2(74); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(74) 2.742000e+05 2.530 85.500
152. HCO(34) + CH3O(40) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(40), CH3OH(8); HCO(34), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(34)+CH3O(40)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
153. HCO(34) + CH2OH(41) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(34)+CH2OH(41)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
154. CO(3) + HCOOCH3(9) ⇔ C3H4O3(75) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(75); CO(3), C3H4O3(75); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(75) 2.742000e+05 2.530 85.500
155. CO(3) + HCOOCH3(9) ⇔ C3H4O3(76) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = 15.44
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(76); CO(3), C3H4O3(76); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(76) 5.919848e+04 2.368 72.970
156. HCO(34) + C2H3O2(45) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HCO(34), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(34)+C2H3O2(45)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
157. HCO(34) + CH3OCO(46) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(34)+CH3OCO(46)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
158. H*(10) + CO(3) ⇔ HCOX(77) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] Euclidian distance = 1.4142135623730951 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -29.91
G298 (kcal/mol) = 8.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), HCOX(77); H*(10), HCOX(77); ! Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CO(3)=HCOX(77) 5.000e-02 0.000 17.462 STICK
159. H*(10) + CO(3) ⇔ CHOX(78) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(311.063,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] Euclidian distance = 1.4142135623730951 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 310.0 to 311.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.08
S298 (cal/mol*K) = -24.60
G298 (kcal/mol) = 81.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), CHOX(78); H*(10), CHOX(78); ! Estimated using template [Adsorbate1;Gas] for rate rule [*H;R#R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 310.0 to 311.1 kJ/mol to match endothermicity of reaction. H*(10)+CO(3)=CHOX(78) 5.000e-02 0.000 74.346 STICK
160. OH*(12) + CO(3) ⇔ HOCOX(79) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.10
S298 (cal/mol*K) = -29.62
G298 (kcal/mol) = -6.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), HOCOX(79); OH*(12), HOCOX(79); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO(3)=HOCOX(79) 5.000e-02 0.000 17.462 STICK
161. OH*(12) + CO(3) ⇔ CHO2X(80) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(595.607,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 593.6 to 595.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 141.88
S298 (cal/mol*K) = -37.18
G298 (kcal/mol) = 152.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), CHO2X(80); OH*(12), CHO2X(80); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 593.6 to 595.6 kJ/mol to match endothermicity of reaction. OH*(12)+CO(3)=CHO2X(80) 5.000e-02 0.000 142.354 STICK
162. CO(3) + HCO*(16) ⇔ OCHCOX(81) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*C;Gas] for rate rule [*C;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.71
S298 (cal/mol*K) = -30.70
G298 (kcal/mol) = 22.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), OCHCOX(81); HCO*(16), OCHCOX(81); ! Estimated using template [*C;Gas] for rate rule [*C;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+HCO*(16)=OCHCOX(81) 5.000e-02 0.000 17.462 STICK
163. CO(3) + HCO*(16) ⇔ C2HO2X(82) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(721.133,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*C;Gas] for rate rule [*C;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 718.5 to 721.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 171.74
S298 (cal/mol*K) = -67.91
G298 (kcal/mol) = 191.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), C2HO2X(82); HCO*(16), C2HO2X(82); ! Estimated using template [*C;Gas] for rate rule [*C;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 718.5 to 721.1 kJ/mol to match endothermicity of reaction. CO(3)+HCO*(16)=C2HO2X(82) 5.000e-02 0.000 172.355 STICK
164. CO(3) + HCOO*(17) ⇔ C2HO3X(83) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -8.53
S298 (cal/mol*K) = -30.77
G298 (kcal/mol) = 0.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), C2HO3X(83); HCOO*(17), C2HO3X(83); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+HCOO*(17)=C2HO3X(83) 5.000e-02 0.000 17.462 STICK
165. CO(3) + HCOO*(17) ⇔ C2HO3X(84) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(504.344,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 498.9 to 504.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.23
S298 (cal/mol*K) = -26.02
G298 (kcal/mol) = 126.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), C2HO3X(84); HCOO*(17), C2HO3X(84); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 498.9 to 504.3 kJ/mol to match endothermicity of reaction. CO(3)+HCOO*(17)=C2HO3X(84) 5.000e-02 0.000 120.541 STICK
166. CO(3) + COOH*(18) ⇔ C2HO3X(85) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*C;Gas] for rate rule [*C;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.19
S298 (cal/mol*K) = -34.57
G298 (kcal/mol) = -2.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), C2HO3X(85); COOH*(18), C2HO3X(85); ! Estimated using template [*C;Gas] for rate rule [*C;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+COOH*(18)=C2HO3X(85) 5.000e-02 0.000 17.462 STICK
167. CO(3) + COOH*(18) ⇔ C2HO3X(86) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(690.261,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*C;Gas] for rate rule [*C;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 686.5 to 690.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 164.07
S298 (cal/mol*K) = -48.68
G298 (kcal/mol) = 178.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), C2HO3X(86); COOH*(18), C2HO3X(86); ! Estimated using template [*C;Gas] for rate rule [*C;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 686.5 to 690.3 kJ/mol to match endothermicity of reaction. CO(3)+COOH*(18)=C2HO3X(86) 5.000e-02 0.000 164.976 STICK
168. CO(3) + CH3O*(21) ⇔ SX(87) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = -26.81
G298 (kcal/mol) = -0.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(87); CH3O*(21), SX(87); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+CH3O*(21)=SX(87) 5.000e-02 0.000 17.462 STICK
169. CO(3) + CH3O*(21) ⇔ SX(88) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(554.905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 554.1 to 554.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.44
S298 (cal/mol*K) = -16.43
G298 (kcal/mol) = 137.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(88); CH3O*(21), SX(88); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 554.1 to 554.9 kJ/mol to match endothermicity of reaction. CO(3)+CH3O*(21)=SX(88) 5.000e-02 0.000 132.625 STICK
170. CO(3) + CH3O2*(22) ⇔ SX(89) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -5.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(89); CH3O2*(22), SX(89); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+CH3O2*(22)=SX(89) 5.000e-02 0.000 17.462 STICK
171. CO(3) + CH3O2*(22) ⇔ SX(90) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(524.261,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 520.6 to 524.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.43
S298 (cal/mol*K) = -24.76
G298 (kcal/mol) = 131.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(90); CH3O2*(22), SX(90); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 520.6 to 524.3 kJ/mol to match endothermicity of reaction. CO(3)+CH3O2*(22)=SX(90) 5.000e-02 0.000 125.301 STICK
172. C2O4(91) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(91), CO2(4); C2O4(91), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(91)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
173. C2O4(92) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(92), CO2(4); C2O4(92), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(92)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
174. C2O4(93) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(93), CO2(4); C2O4(93), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(93)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
175. OH(27) + HOCO(37) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); HOCO(37), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(27)+HOCO(37)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
176. OH(27) + CHO2(36) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(27)+CHO2(36)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
177. C2H2O3(94) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(94), CH2O(6); C2H2O3(94), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(94)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
178. C2H2O3(95) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(95), CH2O(6); C2H2O3(95), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(95)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
179. C2H2O3(96) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(96), CH2O(6); C2H2O3(96), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(96)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
180. C2H2O3(97) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(97), CH2O(6); C2H2O3(97), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(97)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
181. HCO(34) + HOCO(37) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(34), CH2O(6); HOCO(37), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(34)+HOCO(37)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
182. HCO(34) + CHO2(36) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(34)+CHO2(36)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
183. C2H2O4(98) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(98), HCOOH(7); C2H2O4(98), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(98)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
184. C2H2O4(99) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(99), HCOOH(7); C2H2O4(99), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(99)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
185. S(100) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(100), HCOOH(7); S(100), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(100)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
186. S(101) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(101), HCOOH(7); S(101), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(101)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
187. HOCO(37) + HOCO(37) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOH(7); HOCO(37), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(37)+HOCO(37)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
188. HOCO(37) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(37)+CHO2(36)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
189. HOCO(37) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(37)+CHO2(36)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
190. CHO2(36) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+CHO2(36)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
191. S(102) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: S(102), CO2(4); S(102), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(102)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
192. S(103) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: S(103), CO2(4); S(103), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(103)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
193. CO2(4) + CH3OH(8) ⇔ S(104) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), S(104); CO2(4), S(104); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=S(104) 6.540000e+04 2.560 76.600
194. CO2(4) + CH3OH(8) ⇔ S(105) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), S(105); CO2(4), S(105); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=S(105) 6.540000e+04 2.560 76.600
195. HOCO(37) + CH2OH(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); HOCO(37), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+CH2OH(41)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
196. HOCO(37) + CH3O(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+CH3O(40)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
197. CHO2(36) + CH2OH(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+CH2OH(41)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
198. CHO2(36) + CH3O(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+CH3O(40)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
199. CO2(4) + HCOOCH3(9) ⇔ S(106) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), S(106); CO2(4), S(106); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=S(106) 6.540000e+04 2.560 76.600
200. CO2(4) + HCOOCH3(9) ⇔ S(107) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), S(107); CO2(4), S(107); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=S(107) 6.540000e+04 2.560 76.600
201. S(108) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(108), HCOOCH3(9); S(108), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(108)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
202. S(109) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(109), HCOOCH3(9); S(109), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(109)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
203. S(110) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), HCOOCH3(9); S(110), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
204. S(111) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(111), HCOOCH3(9); S(111), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(111)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
205. HOCO(37) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HOCO(37), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
206. HOCO(37) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(37)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
207. CHO2(36) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
208. CHO2(36) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(36)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
209. OH*(12) + CO2(4) ⇔ CHO3X(112) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(112); OH*(12), CHO3X(112); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(112) 1.000e-01 0.000 17.462 STICK
210. OH*(12) + CO2(4) ⇔ CHO3X(113) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(351.723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 84.06
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 91.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(113); OH*(12), CHO3X(113); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(113) 1.000e-01 0.000 84.064 STICK
211. CO2(4) + HCO*(16) ⇔ SX(114) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(197.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 47.29
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 55.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(114); HCO*(16), SX(114); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=SX(114) 1.000e-01 0.000 47.290 STICK
212. CO2(4) + HCO*(16) ⇔ SX(115) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(115); HCO*(16), SX(115); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=SX(115) 1.000e-01 0.000 40.987 STICK
213. CO2(4) + HCOO*(17) ⇔ SX(116) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = 22.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(116); HCOO*(17), SX(116); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCOO*(17)=SX(116) 1.000e-01 0.000 17.462 STICK
214. CO2(4) + HCOO*(17) ⇔ SX(117) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(147.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 139.8 to 147.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.42
S298 (cal/mol*K) = -34.58
G298 (kcal/mol) = 43.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(117); HCOO*(17), SX(117); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 139.8 to 147.2 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(117) 1.000e-01 0.000 35.183 STICK
215. CO2(4) + COOH*(18) ⇔ SX(118) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(76.0716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.4 to 76.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 27.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(118); COOH*(18), SX(118); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.4 to 76.1 kJ/mol to match endothermicity of reaction. CO2(4)+COOH*(18)=SX(118) 1.000e-01 0.000 18.182 STICK
216. CO2(4) + COOH*(18) ⇔ SX(119) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 24.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(119); COOH*(18), SX(119); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(119) 1.000e-01 0.000 17.462 STICK
217. CO2(4) + CH3O*(21) ⇔ SX(120) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(120); CH3O*(21), SX(120); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(21)=SX(120) 1.000e-01 0.000 17.462 STICK
218. CO2(4) + CH3O*(21) ⇔ SX(121) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(271.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.45
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 72.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(121); CH3O*(21), SX(121); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(21)=SX(121) 1.000e-01 0.000 64.874 STICK
219. CO2(4) + CH3O2*(22) ⇔ SX(122) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(122); CH3O2*(22), SX(122); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(22)=SX(122) 1.000e-01 0.000 17.462 STICK
220. CO2(4) + CH3O2*(22) ⇔ SX(123) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.44
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 66.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(123); CH3O2*(22), SX(123); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(22)=SX(123) 1.000e-01 0.000 57.550 STICK
221. OH(27) + CH2OH(41) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); CH2OH(41), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(27)+CH2OH(41)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
222. OH(27) + CH3O(40) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(27)+CH3O(40)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
223. OH(27) + CH3O2(66) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); CH3O2(66), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+CH3O2(66)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
224. OH(27) + HOCH2O(48) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+HOCH2O(48)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
225. OH(27) + C2H5O2(67) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); C2H5O2(67), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(27)+C2H5O2(67)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
226. OH(27) + C2H5O2(68) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+C2H5O2(68)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
227. S(124) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(124), CH2O(6); S(124), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(124)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
228. C2H4O2(43) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(43), CH2O(6); C2H4O2(43), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(43)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
229. S(125) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(125), CH2O(6); S(125), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(125)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
230. CH2O(6) + CH2O(6) ⇔ S(126) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(126); CH2O(6), S(126); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(126) 1.159500e-01 3.416 77.107
231. CH2O(6) + CH2O(6) ⇔ S(127) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(127); CH2O(6), S(127); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(127) 1.159500e-01 3.416 77.107
232. HCO(34) + CH2OH(41) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(34), CH2O(6); CH2OH(41), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(34)+CH2OH(41)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
233. HCO(34) + CH3O(40) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(34)+CH3O(40)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
234. S(128) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(128), HCOOH(7); S(128), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(128)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
235. S(129) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(129), HCOOH(7); S(129), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(129)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
236. S(130) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(130), HCOOH(7); S(130), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(130)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
237. S(131) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(131), HCOOH(7); S(131), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(131)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
238. CH2O(6) + HCOOH(7) ⇔ S(132) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(132); CH2O(6), S(132); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(132) 2.319000e-01 3.416 77.107
239. CH2O(6) + HCOOH(7) ⇔ S(133) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(133); CH2O(6), S(133); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(133) 2.319000e-01 3.416 77.107
240. HCO(34) + CH3O2(66) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(34), HCOOH(7); CH3O2(66), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+CH3O2(66)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
241. HCO(34) + HOCH2O(48) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+HOCH2O(48)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
242. HOCO(37) + CH2OH(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(37)+CH2OH(41)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
243. CHO2(36) + CH2OH(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+CH2OH(41)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
244. HOCO(37) + CH3O(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(37)+CH3O(40)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
245. CHO2(36) + CH3O(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(36)+CH3O(40)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
246. S(134) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(134), CH2O(6); S(134), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(134)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
247. S(104) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: S(104), CH2O(6); S(104), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(104)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
248. CH2OH(41) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); CH2OH(41), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(41)+CH2OH(41)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
249. CH3O(40) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(40)+CH2OH(41)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
250. CH3O(40) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(40)+CH2OH(41)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
251. CH3O(40) + CH3O(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+CH3O(40)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
252. S(135) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(135), HCOOCH3(9); S(135), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(135)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
253. S(136) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), HCOOCH3(9); S(136), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
254. S(137) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), HCOOCH3(9); S(137), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
255. S(138) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(138), HCOOCH3(9); S(138), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(138)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
256. CH2O(6) + HCOOCH3(9) ⇔ S(139) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(139); CH2O(6), S(139); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(139) 2.319000e-01 3.416 77.107
257. CH2O(6) + HCOOCH3(9) ⇔ S(140) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(140); CH2O(6), S(140); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(140) 2.319000e-01 3.416 77.107
258. HCO(34) + C2H5O2(67) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(34), HCOOCH3(9); C2H5O2(67), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(34)+C2H5O2(67)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
259. HCO(34) + C2H5O2(68) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+C2H5O2(68)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
260. CH2OH(41) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(41)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
261. CH2OH(41) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(41)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
262. CH3O(40) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
263. CH3O(40) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
264. H*(10) + CH2O(6) ⇔ CH3OX(47) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -27.48
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -16.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3OX(47); H*(10), CH3OX(47); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CH2O(6)=CH3OX(47) 5.000e-02 0.000 17.462 STICK
265. OH*(12) + CH2O(6) ⇔ CH3O2X(49) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.50
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 63.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(49); OH*(12), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(49) 5.000e-02 0.000 55.293 STICK
266. HCO*(16) + CH2O(6) ⇔ SX(141) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.64
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 36.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(141); HCO*(16), SX(141); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(141) 5.000e-02 0.000 24.884 STICK
267. HCO*(16) + CH2O(6) ⇔ SX(59) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 9.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(59); HCO*(16), SX(59); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(59) 5.000e-02 0.000 17.462 STICK
268. HCOO*(17) + CH2O(6) ⇔ SX(142) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.89
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -8.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(142); HCOO*(17), SX(142); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(142) 5.000e-02 0.000 17.462 STICK
269. HCOO*(17) + CH2O(6) ⇔ SX(143) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.152,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 96.6 to 104.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.09
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 34.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(143); HCOO*(17), SX(143); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 96.6 to 104.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(143) 5.000e-02 0.000 24.893 STICK
270. COOH*(18) + CH2O(6) ⇔ SX(144) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = -41.89
G298 (kcal/mol) = 8.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(144); COOH*(18), SX(144); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(144) 5.000e-02 0.000 17.462 STICK
271. COOH*(18) + CH2O(6) ⇔ SX(145) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = -45.73
G298 (kcal/mol) = -12.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(145); COOH*(18), SX(145); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(145) 5.000e-02 0.000 17.462 STICK
272. CH2O(6) + CH3O*(21) ⇔ SX(146) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(146); CH3O*(21), SX(146); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(21)=SX(146) 5.000e-02 0.000 17.462 STICK
273. CH2O(6) + CH3O*(21) ⇔ SX(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(237.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.28
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 65.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(147); CH3O*(21), SX(147); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(21)=SX(147) 5.000e-02 0.000 56.859 STICK
274. CH2O(6) + CH3O2*(22) ⇔ SX(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(148); CH3O2*(22), SX(148); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(22)=SX(148) 5.000e-02 0.000 17.462 STICK
275. CH2O(6) + CH3O2*(22) ⇔ SX(149) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.11
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 57.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(149); CH3O2*(22), SX(149); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(22)=SX(149) 5.000e-02 0.000 47.260 STICK
276. S(150) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(150), HCOOH(7); S(150), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(150)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
277. S(151) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(151), HCOOH(7); S(151), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(151)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
278. S(152) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(152), HCOOH(7); S(152), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(152)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
279. HCOOH(7) + HCOOH(7) ⇔ S(153) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(153); HCOOH(7), S(153); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(153) 1.159500e-01 3.416 86.675
280. HCOOH(7) + HCOOH(7) ⇔ S(154) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(154); HCOOH(7), S(154); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(154) 1.159500e-01 3.416 77.107
281. HOCO(37) + CH3O2(66) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOH(7); CH3O2(66), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+CH3O2(66)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
282. HOCO(37) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
283. CHO2(36) + CH3O2(66) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+CH3O2(66)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
284. CHO2(36) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
285. S(155) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(155), HCOOH(7); S(155), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(155)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
286. S(156) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(156), HCOOH(7); S(156), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(156)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
287. CH2OH(41) + CH3O2(66) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); CH3O2(66), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+CH3O2(66)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
288. CH3O(40) + CH3O2(66) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+CH3O2(66)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
289. CH2OH(41) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
290. CH3O(40) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
291. S(157) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(157), HCOOCH3(9); S(157), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(157)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
292. S(158) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(158), HCOOCH3(9); S(158), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(158)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
293. S(159) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(159), HCOOCH3(9); S(159), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(159)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
294. S(160) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(160), HCOOCH3(9); S(160), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(160)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
295. HCOOH(7) + HCOOCH3(9) ⇔ S(161) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(161); HCOOH(7), S(161); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(161) 2.319000e-01 3.416 87.394
296. HCOOH(7) + HCOOCH3(9) ⇔ S(162) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(162); HCOOH(7), S(162); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(162) 2.319000e-01 3.416 77.107
297. HOCO(37) + C2H5O2(67) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOCH3(9); C2H5O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(37)+C2H5O2(67)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
298. HOCO(37) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
299. CHO2(36) + C2H5O2(67) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+C2H5O2(67)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
300. CHO2(36) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
301. CH3O2(66) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(66)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
302. CH3O2(66) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(66)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
303. HOCH2O(48) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
304. HOCH2O(48) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
305. S(163) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(163), HCOOCH3(9); S(163), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(163)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
306. S(164) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(164), HCOOCH3(9); S(164), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(164)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
307. H*(10) + HCOOH(7) ⇔ CH3O2X(50) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 24.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(50); H*(10), CH3O2X(50); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(50) 5.000e-02 0.000 17.462 STICK
308. OH*(12) + HCOOH(7) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(165); OH*(12), SX(165); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(165) 5.000e-02 0.000 17.462 STICK
309. OH*(12) + HCOOH(7) ⇔ SX(166) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(304.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 80.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(166); OH*(12), SX(166); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(166) 5.000e-02 0.000 72.728 STICK
310. HCO*(16) + HCOOH(7) ⇔ SX(167) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(110.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 34.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(167); HCO*(16), SX(167); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(167) 5.000e-02 0.000 26.460 STICK
311. HCO*(16) + HCOOH(7) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(168); HCO*(16), SX(168); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(168) 5.000e-02 0.000 17.582 STICK
312. HCOO*(17) + HCOOH(7) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 8.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(169); HCOO*(17), SX(169); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(169) 5.000e-02 0.000 17.462 STICK
313. HCOO*(17) + HCOOH(7) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(177.026,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 172.2 to 177.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.15
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = 51.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(170); HCOO*(17), SX(170); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 172.2 to 177.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(170) 5.000e-02 0.000 42.310 STICK
314. COOH*(18) + HCOOH(7) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.87
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 4.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(171); COOH*(18), SX(171); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(171) 5.000e-02 0.000 17.462 STICK
315. COOH*(18) + HCOOH(7) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 3.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(172); COOH*(18), SX(172); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(172) 5.000e-02 0.000 17.462 STICK
316. HCOOH(7) + CH3O*(21) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(173); CH3O*(21), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(173) 5.000e-02 0.000 17.462 STICK
317. HCOOH(7) + CH3O*(21) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(301.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.18
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 79.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(174); CH3O*(21), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(174) 5.000e-02 0.000 72.177 STICK
318. HCOOH(7) + CH3O2*(22) ⇔ SX(175) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(175); CH3O2*(22), SX(175); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(22)=SX(175) 5.000e-02 0.000 17.462 STICK
319. HCOOH(7) + CH3O2*(22) ⇔ SX(176) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(270.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.17
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 74.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(176); CH3O2*(22), SX(176); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(22)=SX(176) 5.000e-02 0.000 64.677 STICK
320. CH2OH(41) + C2H5O2(67) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); C2H5O2(67), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(41)+C2H5O2(67)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
321. CH2OH(41) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
322. CH3O(40) + C2H5O2(67) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(40)+C2H5O2(67)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
323. CH3O(40) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
324. S(177) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(177), HCOOCH3(9); S(177), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(177)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
325. S(178) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(178), HCOOCH3(9); S(178), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(178)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
326. S(179) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(179), HCOOCH3(9); S(179), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(179)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
327. HCOOCH3(9) + HCOOCH3(9) ⇔ S(180) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(180); HCOOCH3(9), S(180); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(180) 1.159500e-01 3.416 88.113
328. HCOOCH3(9) + HCOOCH3(9) ⇔ S(181) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(181); HCOOCH3(9), S(181); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(181) 1.159500e-01 3.416 77.107
329. C2H3O2(45) + C2H5O2(67) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); C2H5O2(67), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(45)+C2H5O2(67)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
330. C2H3O2(45) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(45)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
331. CH3OCO(46) + C2H5O2(67) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(67)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
332. CH3OCO(46) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
333. H*(10) + HCOOCH3(9) ⇔ SX(146) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 22.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(146); H*(10), SX(146); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(146) 5.000e-02 0.000 17.462 STICK
334. H*(10) + HCOOCH3(9) ⇔ SX(182) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 23.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(182); H*(10), SX(182); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(182) 5.000e-02 0.000 17.462 STICK
335. OH*(12) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); OH*(12), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 17.462 STICK
336. OH*(12) + HCOOCH3(9) ⇔ SX(183) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.287,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.53
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 80.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(183); OH*(12), SX(183); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(183) 5.000e-02 0.000 71.531 STICK
337. HCO*(16) + HCOOCH3(9) ⇔ SX(184) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(113.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.17
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 35.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(184); HCO*(16), SX(184); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(184) 5.000e-02 0.000 27.180 STICK
338. HCO*(16) + HCOOCH3(9) ⇔ SX(185) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.09
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 27.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(185); HCO*(16), SX(185); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(185) 5.000e-02 0.000 18.301 STICK
339. HCOO*(17) + HCOOCH3(9) ⇔ SX(186) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -32.70
G298 (kcal/mol) = 10.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(186); HCOO*(17), SX(186); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(186) 5.000e-02 0.000 17.462 STICK
340. HCOO*(17) + HCOOCH3(9) ⇔ SX(187) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(180.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 175.6 to 180.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.96
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 52.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(187); HCOO*(17), SX(187); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 175.6 to 180.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(187) 5.000e-02 0.000 43.030 STICK
341. COOH*(18) + HCOOCH3(9) ⇔ SX(188) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 5.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(188); COOH*(18), SX(188); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(188) 5.000e-02 0.000 17.462 STICK
342. COOH*(18) + HCOOCH3(9) ⇔ SX(189) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 5.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(189); COOH*(18), SX(189); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(189) 5.000e-02 0.000 17.462 STICK
343. CH3O*(21) + HCOOCH3(9) ⇔ SX(190) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(190); CH3O*(21), SX(190); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(190) 5.000e-02 0.000 17.462 STICK
344. CH3O*(21) + HCOOCH3(9) ⇔ SX(191) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(305.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.99
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 81.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(191); CH3O*(21), SX(191); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(191) 5.000e-02 0.000 72.988 STICK
345. CH3O2*(22) + HCOOCH3(9) ⇔ SX(192) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(192); CH3O2*(22), SX(192); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(22)+HCOOCH3(9)=SX(192) 5.000e-02 0.000 17.462 STICK
346. CH3O2*(22) + HCOOCH3(9) ⇔ SX(193) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(273.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.98
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 75.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(193); CH3O2*(22), SX(193); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction. CH3O2*(22)+HCOOCH3(9)=SX(193) 5.000e-02 0.000 65.397 STICK
349. H*(10) + CO*(14) ⇔ X(1) + CHOX(78) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-2.4+4.3+7.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(381.711,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 27 used for *=C=O;H-* Exact match found for rate rule [*=C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 91.23
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 87.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(78); CO*(14), CHOX(78); ! From training reaction 27 used for *=C=O;H-* ! Exact match found for rate rule [*=C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+CO*(14)=X(1)+CHOX(78) 3.799000e+21 0.000 91.231
351. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(56) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.9+14.4+15.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(20.9851,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*-C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(56); HCO*(16), CH2OX(56); ! Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*-C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+HCO*(16)=X(1)+CH2OX(56) 3.048000e+21 0.000 20.985
355. H*(10) + COOH*(18) ⇔ X(1) + SX(194) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(134.152,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 32.06
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(194); COOH*(18), SX(194); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(194) 7.620000e+20 0.000 32.063
361. H*(10) + HCOOH*(19) ⇔ X(1) + CH3O2X(50) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+14.7+16.3+17.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(92.8266,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 31 used for 2R-C=O;H* Exact match found for rate rule [2R-C=O;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.19
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 20.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3O2X(50); HCOOH*(19), CH3O2X(50); ! From training reaction 31 used for 2R-C=O;H* ! Exact match found for rate rule [2R-C=O;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOOH*(19)=X(1)+CH3O2X(50) 3.234000e+23 0.000 22.186
363. H*(10) + CH2O*(20) ⇔ X(1) + CH3OX(47) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(18.9096,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [2R-C=O;H*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = -9.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3OX(47); CH2O*(20), CH3OX(47); ! Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [2R-C=O;H*] ! family: Surface_Addition_Single_vdW ! metal: None H*(10)+CH2O*(20)=X(1)+CH3OX(47) 3.234000e+23 0.000 18.910
367. X(1) + X(1) + CH4O2(196) ⇔ H*(10) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(42.3493,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 19.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(196), H*(10); CH4O2(196), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O2(196)=H*(10)+CH3O2*(22) 1.600e-02 0.000 10.122 STICK
368. X(1) + SX(197) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+12.9+13.8+14.3
SurfaceArrhenius(A=(4.879e+15,'m^2/(mol*s)'), n=0, Ea=(53.6911,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW Ea raised from 52.0 to 53.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 19.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(197), H*(10); SX(197), CH3O2*(22); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW ! Ea raised from 52.0 to 53.7 kJ/mol to match endothermicity of reaction. X(1)+SX(197)=H*(10)+CH3O2*(22) 4.879000e+19 0.000 12.832
373. H*(10) + CH3OH*(23) ⇔ H2O*(13) + CH3X(57) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.56
S298 (cal/mol*K) = 7.09
G298 (kcal/mol) = -2.67
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.2 to 0.0 kJ/mol. H*(10)+CH3OH*(23)=H2O*(13)+CH3X(57) 1.000000e+17 0.000 0.000
375. O2X2(198) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(198), O*(11); O2X2(198), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(198)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
376. X(1) + O2(S)(199) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -114.43
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -108.53
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2(S)(199), O*(11); O2(S)(199), O*(11); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2(S)(199)=O*(11)+O*(11) 3.282000e+20 0.000 57.651
377. X(1) + HO2X(200) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(200), OH*(12); HO2X(200), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(200)=O*(11)+OH*(12) 4.432747e+20 0.094 8.957
379. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(200) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+2.4+7.4+10.0
SurfaceArrhenius(A=(1.73531e+16,'m^2/(mol*s)'), n=0.377985, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(200) 1.735314e+20 0.378 68.722
383. X(1) + CHO3X(201) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.38
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -88.60
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(201), HCOO*(17); CHO3X(201), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(201)=O*(11)+HCOO*(17) 4.432747e+20 0.094 8.957
384. HO2X(200) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.36
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -39.31
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(200), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(200)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
386. X(1) + CHO3X(112) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.5+15.3+15.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(47.4788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 11.35
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = 11.54
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(112), COOH*(18); CHO3X(112), O*(11); ! From training reaction 11 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(112)=O*(11)+COOH*(18) 8.733000e+20 0.000 11.348
389. O*(11) + HCOOH*(19) ⇔ HO2X(200) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+6.1+10.6+12.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(263.535,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-OH;*O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 62.99
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 61.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-OH;*O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=HO2X(200)+HCO*(16) 1.405000e+24 -0.101 62.986
391. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(112) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.8+13.6+14.5
SurfaceArrhenius(A=(8.67657e+15,'m^2/(mol*s)'), n=0.377985, Ea=(101.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.02
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 8.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(112) 8.676568e+19 0.378 24.352
392. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(201) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.2-7.5+0.7+4.9
SurfaceArrhenius(A=(8.67657e+15,'m^2/(mol*s)'), n=0.377985, Ea=(470.694,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 112.50
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 112.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(201) 8.676568e+19 0.378 112.499
395. X(1) + SX(202) ⇔ O*(11) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.73
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -87.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(202), CH3O*(21); SX(202), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(202)=O*(11)+CH3O*(21) 4.432747e+20 0.094 8.957
396. HO2X(200) + CH2O*(20) ⇔ O*(11) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -49.47
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HO2X(200)+CH2O*(20)=O*(11)+CH3O2*(22) 1.814000e+20 0.000 9.685
398. X(1) + SX(203) ⇔ O*(11) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(203), CH3O2*(22); SX(203), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(203)=O*(11)+CH3O2*(22) 4.432747e+20 0.094 8.957
401. O*(11) + CH3OH*(23) ⇔ HO2X(200) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-OH;*O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-OH;*O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=HO2X(200)+CH3X(57) 1.405000e+24 -0.101 68.164
402. O*(11) + CH3OH*(23) ⇔ OH*(12) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*O Exact match found for rate rule [C-R;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = 5.43
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*O ! Exact match found for rate rule [C-R;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=OH*(12)+CH3OX(47) 4.215000e+24 -0.101 22.156
403. O*(11) + CH3OH*(23) ⇔ H*(10) + SX(202) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-5.5+2.1+5.9
SurfaceArrhenius(A=(8.67657e+15,'m^2/(mol*s)'), n=0.377985, Ea=(433.089,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 103.51
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 104.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=H*(10)+SX(202) 8.676568e+19 0.378 103.511
404. X(1) + X(1) + H2O2(31) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(31), OH*(12); H2O2(31), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(31)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
405. X(1) + H2O2X(204) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -32.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(204), OH*(12); H2O2X(204), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(204)=OH*(12)+OH*(12) 3.562000e+21 0.000 37.589
406. H*(10) + H2O2X(204) ⇔ OH*(12) + H2O*(13) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -114.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.74
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -55.39
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.5 to 0.0 kJ/mol. H*(10)+H2O2X(204)=OH*(12)+H2O*(13) 2.000000e+17 0.000 0.000
407. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(80) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.9-17.2-5.6+0.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(665.37,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 159.03
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = 158.79
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(80); CO*(14), CHO2X(80); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+CO*(14)=X(1)+CHO2X(80) 3.799000e+21 0.000 159.027
408. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(112) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.4+12.6+13.2
SurfaceArrhenius(A=(9.32788e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(112); CO2*(15), CHO3X(112); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(112) 9.327880e+19 -0.258 17.511
409. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(113) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5+0.4+5.9+8.7
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(325.003,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 324.7 to 325.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.59
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 78.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(113); CO2*(15), CHO3X(113); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 324.7 to 325.0 kJ/mol to match endothermicity of reaction. OH*(12)+CO2*(15)=X(1)+CHO3X(113) 7.849146e+22 -0.517 77.678
411. OH*(12) + HCO*(16) ⇔ X(1) + SX(205) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-5.3+2.1+5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(424.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 102.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(205); HCO*(16), SX(205); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(205) 7.620000e+20 0.000 101.470
414. X(1) + X(1) + CH2O3(206) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -42.53
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -33.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(206), HCOO*(17); CH2O3(206), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(206)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
415. X(1) + SX(207) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = -37.13
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(207), HCOO*(17); SX(207), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(207)=OH*(12)+HCOO*(17) 3.562000e+21 0.000 37.589
417. H2O2X(204) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+11.9+15.1+16.7
SurfaceArrhenius(A=(4.72029e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.38
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -24.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(204)+CO*(14)=OH*(12)+COOH*(18) 4.720285e+23 0.483 42.016
418. X(1) + X(1) + CH2O3(208) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(126.558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.87
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 39.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(208), COOH*(18); CH2O3(208), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(208)=OH*(12)+COOH*(18) 1.600e-02 0.000 30.248 STICK
419. OH*(12) + COOH*(18) ⇔ X(1) + SX(209) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-2.5+3.9+7.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(371.457,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 370.6 to 371.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.58
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 90.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(209); COOH*(18), SX(209); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 370.6 to 371.5 kJ/mol to match endothermicity of reaction. OH*(12)+COOH*(18)=X(1)+SX(209) 7.620000e+20 0.000 88.780
420. X(1) + SX(210) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 36.85
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 35.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(210), COOH*(18); SX(210), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(210)=OH*(12)+COOH*(18) 7.124000e+21 0.000 37.589
423. H2O2X(204) + HCO*(16) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -102.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -46.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.5 to 0.0 kJ/mol. H2O2X(204)+HCO*(16)=OH*(12)+HCOOH*(19) 2.000000e+17 0.000 0.000
425. OH*(12) + HCOOH*(19) ⇔ H*(10) + SX(210) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.48
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -15.48
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.5 to 0.0 kJ/mol. OH*(12)+HCOOH*(19)=H*(10)+SX(210) 1.000000e+17 0.000 0.000
426. H*(10) + SX(207) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -126.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -60.67
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = -60.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -126.9 to 0.0 kJ/mol. H*(10)+SX(207)=OH*(12)+HCOOH*(19) 1.000000e+17 0.000 0.000
427. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(165) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.1+12.3+12.9
SurfaceArrhenius(A=(4.66394e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.25
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 10.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(165); HCOOH*(19), SX(165); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(165) 4.663940e+19 -0.258 17.511
428. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(166) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.3+8.0+10.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(329.312,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.71
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 76.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(166); HCOOH*(19), SX(166); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(166) 3.234000e+23 0.000 78.708
429. OH*(12) + HCOOH*(19) ⇔ O*(11) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.5191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 18.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOOH*(19)=O*(11)+CH3O2X(50) 1.814000e+20 0.000 18.767
431. OH*(12) + CH2O*(20) ⇔ X(1) + CH3O2X(49) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+4.9+9.7+12.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(280.552,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.99
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 70.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(49); CH2O*(20), CH3O2X(49); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(20)=X(1)+CH3O2X(49) 3.234000e+23 0.000 67.054
432. OH*(12) + CH2O*(20) ⇔ O*(11) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = -11.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+CH2O*(20)=O*(11)+CH3OX(47) 1.814000e+20 0.000 9.685
435. X(1) + X(1) + CH4O2(211) ⇔ OH*(12) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(211), CH3O*(21); CH4O2(211), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(211)=OH*(12)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
436. X(1) + SX(212) ⇔ OH*(12) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(212), CH3O*(21); SX(212), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(212)=OH*(12)+CH3O*(21) 3.562000e+21 0.000 37.589
438. O*(11) + SX(197) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(197)=OH*(12)+CH3O2*(22) 4.147706e+17 1.089 40.179 DUPLICATE
439. O*(11) + SX(197) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.3+10.2+11.6
SurfaceArrhenius(A=(8.44854e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [OH;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [OH;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(197)=OH*(12)+CH3O2*(22) 8.448535e+14 1.381 35.330 DUPLICATE
440. X(1) + X(1) + CH4O3(213) ⇔ OH*(12) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.49
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -36.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(213), CH3O2*(22); CH4O3(213), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(213)=OH*(12)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
441. X(1) + SX(214) ⇔ OH*(12) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(214), CH3O2*(22); SX(214), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(214)=OH*(12)+CH3O2*(22) 3.562000e+21 0.000 37.589
442. H2O2X(204) + CH2O*(20) ⇔ OH*(12) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.49
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -29.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(204)+CH2O*(20)=OH*(12)+CH3O2*(22) 1.139463e+14 1.299 34.069
445. H2O2X(204) + CH3X(57) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -52.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H2O2X(204)+CH3X(57)=OH*(12)+CH3OH*(23) 2.000000e+17 0.000 0.000
446. OH*(12) + CH3OH*(23) ⇔ H2O*(13) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.53
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = -19.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.8 to 0.0 kJ/mol. OH*(12)+CH3OH*(23)=H2O*(13)+CH3OX(47) 3.000000e+17 0.000 0.000
447. OH*(12) + CH3OH*(23) ⇔ H*(10) + SX(197) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+13.0+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(9.80325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = 20.37
G298 (kcal/mol) = -2.79
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction. OH*(12)+CH3OH*(23)=H*(10)+SX(197) 3.000000e+17 0.000 2.343
448. H*(10) + SX(212) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -136.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -59.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -136.3 to 0.0 kJ/mol. H*(10)+SX(212)=OH*(12)+CH3OH*(23) 1.000000e+17 0.000 0.000
449. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(112) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.30
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 25.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(112) 2.278927e+14 1.299 34.069
450. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-6.8+0.5+4.1
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(402.588,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.22
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 101.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(113) 2.278927e+14 1.299 96.221
451. H*(10) + SX(207) ⇔ H2O*(13) + HCOO*(17) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -115.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.18
S298 (cal/mol*K) = 14.74
G298 (kcal/mol) = -59.57
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -115.4 to 0.0 kJ/mol. H*(10)+SX(207)=H2O*(13)+HCOO*(17) 1.000000e+17 0.000 0.000
452. H2O*(13) + COOH*(18) ⇔ H*(10) + SX(210) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.22
S298 (cal/mol*K) = -18.30
G298 (kcal/mol) = -12.77
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.1 to 0.0 kJ/mol. H2O*(13)+COOH*(18)=H*(10)+SX(210) 2.000000e+17 0.000 0.000
453. H2O*(13) + HCOOH*(19) ⇔ OH*(12) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+5.0+8.2+9.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(170.762,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.81
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 42.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=OH*(12)+CH3O2X(50) 1.139463e+14 1.299 40.813
454. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(165) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.88
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(165) 1.139463e+14 1.299 34.069
455. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(166) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-7.3-0.0+3.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(407.248,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 97.33
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 98.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(166) 1.139463e+14 1.299 97.335
456. H2O*(13) + CH2O*(20) ⇔ OH*(12) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.63
S298 (cal/mol*K) = -30.16
G298 (kcal/mol) = 12.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=OH*(12)+CH3OX(47) 1.139463e+14 1.299 34.069
457. H2O*(13) + CH2O*(20) ⇔ H*(10) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-4.8+1.7+5.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(358.206,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.61
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 93.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=H*(10)+CH3O2X(49) 1.139463e+14 1.299 85.613
458. H*(10) + SX(212) ⇔ H2O*(13) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.98
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = -64.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.4 to 0.0 kJ/mol. H*(10)+SX(212)=H2O*(13)+CH3O*(21) 1.000000e+17 0.000 0.000
459. OH*(12) + SX(197) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.19
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -2.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.0 to 0.0 kJ/mol. OH*(12)+SX(197)=H2O*(13)+CH3O2*(22) 2.000000e+17 0.000 0.000
460. H*(10) + SX(214) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -131.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.72
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -58.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -131.2 to 0.0 kJ/mol. H*(10)+SX(214)=H2O*(13)+CH3O2*(22) 1.000000e+17 0.000 0.000
461. X(1) + X(1) + C2O2(215) ⇔ CO*(14) + CO*(14) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -105.22
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = -83.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(215), CO*(14); C2O2(215), CO*(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+C2O2(215)=CO*(14)+CO*(14) 1.000e-02 0.000 10.000 STICK
462. SX(216) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.69
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -93.31
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(216), CO*(14); SX(216), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(216)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
463. X(1) + C2O2X(217) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -49.67
G298 (kcal/mol) = -96.89
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(217), CO*(14); C2O2X(217), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+C2O2X(217)=CO*(14)+CO*(14) 3.282000e+20 0.000 57.651
464. X(1) + SX(218) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(218), HCO*(16); SX(218), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(218)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
465. CO*(14) + HCO*(16) ⇔ X(1) + C2HO2X(82) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.0-23.7-9.9-3.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(790.282,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 188.88
S298 (cal/mol*K) = -29.92
G298 (kcal/mol) = 197.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), C2HO2X(82); CO*(14), C2HO2X(82); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+C2HO2X(82) 3.799000e+21 0.000 188.882
466. O*(11) + SX(218) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -28.35
! Template reaction: Surface_Abstraction ! Flux pairs: SX(218), HCOO*(17); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(218)=CO*(14)+HCOO*(17) 3.220763e+21 0.000 10.217
468. X(1) + SX(115) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.31
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -15.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(115), HCOO*(17); SX(115), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(115)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
469. CO*(14) + HCOO*(17) ⇔ X(1) + C2HO3X(84) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.3-12.4-2.4+2.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(573.339,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 570.6 to 573.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 136.38
S298 (cal/mol*K) = 11.96
G298 (kcal/mol) = 132.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), C2HO3X(84); CO*(14), C2HO3X(84); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 570.6 to 573.3 kJ/mol to match endothermicity of reaction. CO*(14)+HCOO*(17)=X(1)+C2HO3X(84) 3.799000e+21 0.000 137.031
471. X(1) + SX(219) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.25
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -15.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(219), COOH*(18); SX(219), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(219)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
472. CO*(14) + COOH*(18) ⇔ X(1) + C2HO3X(86) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -61.7-22.1-8.9-2.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(759.257,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 758.2 to 759.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 181.21
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = 184.40
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), C2HO3X(86); CO*(14), C2HO3X(86); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 758.2 to 759.3 kJ/mol to match endothermicity of reaction. CO*(14)+COOH*(18)=X(1)+C2HO3X(86) 3.799000e+21 0.000 181.467
473. CO*(14) + HCOOH*(19) ⇔ OH*(12) + SX(218) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+8.8+12.9+15.0
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(230.308,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 55.04
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 54.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=OH*(12)+SX(218) 2.360143e+23 0.483 55.045
477. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(219) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.62
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=H*(10)+SX(219) 2.360143e+23 0.483 42.016
478. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(115) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+11.5+14.7+16.3
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(178.478,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.43
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 39.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction. CO*(14)+HCOOH*(19)=H*(10)+SX(115) 2.360143e+23 0.483 42.657
480. CO*(14) + CH2O*(20) ⇔ H*(10) + SX(218) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+11.9+15.1+16.7
SurfaceArrhenius(A=(4.72029e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.70
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 39.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(20)=H*(10)+SX(218) 4.720285e+23 0.483 42.016
481. O*(11) + SX(220) ⇔ CO*(14) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -11.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(220), CH3O*(21); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(220)=CO*(14)+CH3O*(21) 3.220763e+21 0.000 10.217
483. X(1) + SX(60) ⇔ CO*(14) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(60), CH3O*(21); SX(60), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(60)=CO*(14)+CH3O*(21) 1.460000e+24 -0.213 12.978
484. CO*(14) + CH3O*(21) ⇔ X(1) + SX(88) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.8-15.1-4.2+1.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(625.858,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 149.58
S298 (cal/mol*K) = 21.56
G298 (kcal/mol) = 143.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(88); CO*(14), SX(88); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(21)=X(1)+SX(88) 3.799000e+21 0.000 149.584
485. O*(11) + SX(221) ⇔ CO*(14) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -14.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(221), CH3O2*(22); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(221)=CO*(14)+CH3O2*(22) 3.220763e+21 0.000 10.217
488. X(1) + SX(222) ⇔ CO*(14) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -9.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(222), CH3O2*(22); SX(222), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(222)=CO*(14)+CH3O2*(22) 1.460000e+24 -0.213 12.978
489. CO*(14) + CH3O2*(22) ⇔ X(1) + SX(90) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.4-3.1+2.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(593.256,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 592.4 to 593.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 141.58
S298 (cal/mol*K) = 13.22
G298 (kcal/mol) = 137.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(90); CO*(14), SX(90); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 592.4 to 593.3 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(22)=X(1)+SX(90) 3.799000e+21 0.000 141.792
490. CO*(14) + CH3OH*(23) ⇔ OH*(12) + SX(220) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.17
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=OH*(12)+SX(220) 2.360143e+23 0.483 42.016
492. CO*(14) + CH3OH*(23) ⇔ COOH*(18) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.81
S298 (cal/mol*K) = 3.81
G298 (kcal/mol) = 28.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=COOH*(18)+CH3X(57) 2.360143e+23 0.483 42.016
493. CO*(14) + CH3OH*(23) ⇔ HCO*(16) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+12.1+15.3+16.9
SurfaceArrhenius(A=(7.08043e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.36
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 5.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=HCO*(16)+CH3OX(47) 7.080428e+23 0.483 42.016
494. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(221) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+12.1+15.3+16.9
SurfaceArrhenius(A=(7.08043e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.59
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 33.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(221) 7.080428e+23 0.483 42.016
495. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.51
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 32.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(60) 2.360143e+23 0.483 42.016
496. CO2*(15) + HCO*(16) ⇔ X(1) + SX(114) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+9.2+12.1+13.6
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(171.223,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 170.8 to 171.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.82
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 41.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(114); CO2*(15), SX(114); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 170.8 to 171.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+SX(114) 1.243000e+22 0.000 40.923
497. CO2*(15) + HCO*(16) ⇔ X(1) + SX(115) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.316,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(115); CO2*(15), SX(115); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(115) 7.849146e+22 -0.517 45.009
498. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(116) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(116); CO2*(15), SX(116); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(116) 2.325841e+22 0.000 11.530
499. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(117) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.316,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.95
S298 (cal/mol*K) = -12.05
G298 (kcal/mol) = 30.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(117); CO2*(15), SX(117); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(117) 7.849146e+22 -0.517 45.009
500. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(114) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.7+12.6+13.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(112.821,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 29.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+SX(114) 3.628000e+20 0.000 26.965
501. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(115) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+12.0+13.5+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(86.6423,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.0 to 86.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.59
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = 21.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.0 to 86.6 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+SX(115) 3.628000e+20 0.000 20.708
502. CO2*(15) + COOH*(18) ⇔ X(1) + SX(118) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.31
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 13.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(118); CO2*(15), SX(118); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(118) 1.243000e+22 0.000 20.063
503. CO2*(15) + COOH*(18) ⇔ X(1) + SX(119) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.316,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(119); CO2*(15), SX(119); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(119) 7.849146e+22 -0.517 45.009
504. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(112) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -5.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(112) 3.628000e+20 0.000 9.685
505. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(113) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+2.2+7.0+9.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(275.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 65.86
S298 (cal/mol*K) = -13.36
G298 (kcal/mol) = 69.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(113) 3.628000e+20 0.000 65.857
506. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+2.2+6.4+8.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(224.731,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 53.71
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = 55.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=OH*(12)+SX(114) 1.139463e+14 1.299 53.712
508. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(112) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.56
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = 16.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(112) 1.139463e+14 1.299 34.069
510. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(118) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.68
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = 33.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(118) 1.139463e+14 1.299 34.069
511. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(116) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.53
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 32.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(116) 1.139463e+14 1.299 34.069
512. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(115) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+3.6+7.3+9.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(198.312,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 197.2 to 198.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.13
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 47.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 197.2 to 198.3 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=OH*(12)+SX(115) 1.139463e+14 1.299 47.398
514. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-5.8+1.0+4.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(378.592,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 90.49
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 91.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(113) 1.139463e+14 1.299 90.486
516. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(119) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.30
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = 31.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(119) 1.139463e+14 1.299 34.069
517. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(117) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+2.5+6.5+8.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(219.169,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 213.7 to 219.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.07
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = 54.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 213.7 to 219.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(117) 1.139463e+14 1.299 52.383
519. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(114) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.5+9.3+10.8
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(147.96,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.36
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 40.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+SX(114) 2.278927e+14 1.299 35.363
521. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(115) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.78
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 33.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+SX(115) 2.278927e+14 1.299 34.069
522. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(120) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 8.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(120); CO2*(15), SX(120); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(120) 2.325841e+22 0.000 11.530
523. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(121) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.5+8.7+10.8
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(244.988,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 242.6 to 245.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.98
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = 58.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(121); CO2*(15), SX(121); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 242.6 to 245.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(21)=X(1)+SX(121) 7.849146e+22 -0.517 58.554
524. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(223) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = 5.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(223) 3.628000e+20 0.000 9.685
525. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.1+13.6+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(85.5597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 83.7 to 85.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.01
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = 21.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 83.7 to 85.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(21)=O*(11)+SX(60) 3.628000e+20 0.000 20.449
526. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(122) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = 2.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(122); CO2*(15), SX(122); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(22)=X(1)+SX(122) 2.325841e+22 0.000 11.530
527. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(123) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+6.1+9.8+11.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(214.344,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 209.1 to 214.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.97
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 53.35
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(123); CO2*(15), SX(123); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 209.1 to 214.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=X(1)+SX(123) 7.849146e+22 -0.517 51.229
528. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(224) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.29
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(22)=O*(11)+SX(224) 3.628000e+20 0.000 9.685
529. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(222) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.7+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(52.4773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 47.9 to 52.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.45
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = 15.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 47.9 to 52.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=O*(11)+SX(222) 3.628000e+20 0.000 12.542
530. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(223) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.25
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = 24.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(223) 1.139463e+14 1.299 34.069
532. CO2*(15) + CH3OH*(23) ⇔ CHO3X(112) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.74
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 23.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(112)+CH3X(57) 1.139463e+14 1.299 34.069
533. CO2*(15) + CH3OH*(23) ⇔ HCOO*(17) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.28
S298 (cal/mol*K) = -13.13
G298 (kcal/mol) = 24.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=HCOO*(17)+CH3OX(47) 3.418390e+14 1.299 34.069
534. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(224) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.42
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 25.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(224) 3.418390e+14 1.299 34.069
535. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(120) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.06
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 25.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(120) 1.139463e+14 1.299 34.069
536. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+5.8+8.8+10.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(155.689,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.21
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 40.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(60) 1.139463e+14 1.299 37.211
538. CO2*(15) + CH3OH*(23) ⇔ CHO3X(113) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-7.0+0.2+3.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(400.254,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 95.66
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 98.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(113)+CH3X(57) 1.139463e+14 1.299 95.663
539. CO2*(15) + CH3OH*(23) ⇔ COOH*(18) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.53
S298 (cal/mol*K) = -12.87
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=COOH*(18)+CH3OX(47) 3.418390e+14 1.299 34.069
540. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(222) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.59
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 34.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(222) 3.418390e+14 1.299 34.069
541. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(121) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-1.8+3.7+6.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(301.3,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 300.2 to 301.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.76
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 75.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 300.2 to 301.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(121) 1.139463e+14 1.299 72.012
542. X(1) + X(1) + C2H2O2(69) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(69), HCO*(16); C2H2O2(69), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O2(69)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
543. HCO*(16) + HCO*(16) ⇔ X(1) + SX(225) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.6+6.0+8.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(225); HCO*(16), SX(225); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(225) 7.620000e+20 0.000 74.549
544. X(1) + SX(226) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.83
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -36.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(226), HCO*(16); SX(226), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(226)=HCO*(16)+HCO*(16) 3.562000e+21 0.000 37.589
545. O*(11) + SX(226) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.19
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -24.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(226)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
546. X(1) + X(1) + C2H2O3(70) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = 10.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(70), HCO*(16); C2H2O3(70), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(70)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
547. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(227) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.2+6.5+9.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(299.51,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 295.2 to 299.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.56
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = 73.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(227); HCO*(16), SX(227); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 295.2 to 299.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOO*(17)=X(1)+SX(227) 7.620000e+20 0.000 71.585
548. X(1) + SX(228) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.80
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = 6.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(228), HCOO*(17); SX(228), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(228)=HCO*(16)+HCOO*(17) 7.124000e+21 0.000 37.589
551. X(1) + X(1) + C2H2O3(71) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.83
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(71), COOH*(18); C2H2O3(71), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(71)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
552. HCO*(16) + COOH*(18) ⇔ X(1) + SX(229) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.8+9.5+11.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(211.599,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.54
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = 53.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(229); HCO*(16), SX(229); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(229) 7.620000e+20 0.000 50.573
553. HCO*(16) + COOH*(18) ⇔ X(1) + SX(230) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.5+12.0+13.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(141.559,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 138.6 to 141.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.13
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = 37.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(230); COOH*(18), SX(230); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 138.6 to 141.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(230) 7.620000e+20 0.000 33.833
554. X(1) + SX(231) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -8.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(231), COOH*(18); SX(231), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(231)=HCO*(16)+COOH*(18) 3.562000e+21 0.000 37.589
555. OH*(12) + SX(226) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -110.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.73
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -49.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -110.3 to 0.0 kJ/mol. OH*(12)+SX(226)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
558. H*(10) + SX(231) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -65.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -31.51
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -28.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -65.9 to 0.0 kJ/mol. H*(10)+SX(231)=HCO*(16)+HCOOH*(19) 1.000000e+17 0.000 0.000
559. H*(10) + SX(228) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.32
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -16.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.2 to 0.0 kJ/mol. H*(10)+SX(228)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
560. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(167) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.4+13.8+14.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(135.646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.34
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 30.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(167); HCOOH*(19), SX(167); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(167) 3.061600e+22 0.000 32.420
561. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(168) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+14.4+16.1+16.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(98.4975,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 97.3 to 98.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.26
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 22.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(168); HCOOH*(19), SX(168); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 97.3 to 98.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(168) 3.234000e+23 0.000 23.541
562. HCO*(16) + HCOOH*(19) ⇔ CO*(14) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.3+13.6+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(75.0078,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.93
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 17.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOOH*(19)=CO*(14)+CH3O2X(50) 1.814000e+20 0.000 17.927
563. H*(10) + SX(226) ⇔ HCO*(16) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.38
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -35.84
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.9 to 0.0 kJ/mol. H*(10)+SX(226)=HCO*(16)+CH2O*(20) 2.000000e+17 0.000 0.000
564. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(141) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+10.4+13.1+14.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(155.351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.13
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 43.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(141); CH2O*(20), SX(141); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(141) 3.061600e+22 0.000 37.130
565. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(59) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.54
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 16.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(59); CH2O*(20), SX(59); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(59) 3.234000e+23 0.000 18.910
566. HCO*(16) + CH2O*(20) ⇔ CO*(14) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.26
S298 (cal/mol*K) = -23.91
G298 (kcal/mol) = -12.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+CH2O*(20)=CO*(14)+CH3OX(47) 1.814000e+20 0.000 9.685
567. O*(11) + SX(232) ⇔ HCO*(16) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = 8.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(232)=HCO*(16)+CH3O*(21) 1.405000e+24 -0.101 22.156
568. HCO*(16) + CH3O*(21) ⇔ X(1) + SX(233) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-5.8+1.8+5.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(434.073,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 103.75
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 104.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(233); HCO*(16), SX(233); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(21)=X(1)+SX(233) 7.620000e+20 0.000 103.746
569. X(1) + SX(62) ⇔ HCO*(16) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -0.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), CH3O*(21); SX(62), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(62)=HCO*(16)+CH3O*(21) 3.562000e+21 0.000 37.589
571. O*(11) + SX(234) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -8.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(234)=HCO*(16)+CH3O2*(22) 1.405000e+24 -0.101 22.156
572. CO*(14) + SX(197) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+11.9+15.1+16.7
SurfaceArrhenius(A=(4.72029e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for OH;*=C=R Exact match found for rate rule [OH;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.69
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 22.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 3 used for OH;*=C=R ! Exact match found for rate rule [OH;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(197)=HCO*(16)+CH3O2*(22) 4.720285e+23 0.483 42.016
573. X(1) + X(1) + S(104) ⇔ HCO*(16) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(33.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 17.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(104), HCO*(16); S(104), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(104)=HCO*(16)+CH3O2*(22) 8.000e-03 0.000 8.119 STICK
574. HCO*(16) + CH3O2*(22) ⇔ X(1) + SX(235) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.7+3.2+6.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(393.093,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.58
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 96.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(235); HCO*(16), SX(235); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(22)=X(1)+SX(235) 7.620000e+20 0.000 93.951
575. X(1) + SX(236) ⇔ HCO*(16) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.36
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 17.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(236), CH3O2*(22); SX(236), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(236)=HCO*(16)+CH3O2*(22) 3.562000e+21 0.000 37.589
578. OH*(12) + SX(232) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -19.75
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. OH*(12)+SX(232)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
580. HCOOH*(19) + CH3X(57) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -10.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.18
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -6.63
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.8 to 0.0 kJ/mol. HCOOH*(19)+CH3X(57)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
581. CH2O*(20) + CH3OX(47) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.55
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.6 to 0.0 kJ/mol. CH2O*(20)+CH3OX(47)=HCO*(16)+CH3OH*(23) 2.000000e+17 0.000 0.000
582. H*(10) + SX(234) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -54.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.94
S298 (cal/mol*K) = 4.15
G298 (kcal/mol) = -27.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -54.3 to 0.0 kJ/mol. H*(10)+SX(234)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
583. H*(10) + SX(62) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -17.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.3 to 0.0 kJ/mol. H*(10)+SX(62)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
584. O*(11) + SX(228) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 5 used for O-C=R;*O Exact match found for rate rule [O-C=R;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 19.33
! Template reaction: Surface_Abstraction_vdW ! From training reaction 5 used for O-C=R;*O ! Exact match found for rate rule [O-C=R;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(228)=HCOO*(17)+HCOO*(17) 4.147706e+17 1.089 40.179
585. X(1) + X(1) + S(102) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(24.0874,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 24.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.11
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 14.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(102), HCOO*(17); S(102), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 24.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(102)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 5.757 STICK
586. X(1) + SX(237) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 14.09
S298 (cal/mol*K) = 10.15
G298 (kcal/mol) = 11.06
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(237), HCOO*(17); SX(237), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(237)=HCOO*(17)+HCOO*(17) 3.562000e+21 0.000 37.589
587. CO*(14) + SX(207) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.82
S298 (cal/mol*K) = 11.46
G298 (kcal/mol) = -28.23
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(207)=COOH*(18)+HCOO*(17) 2.360143e+23 0.483 42.016
588. O*(11) + SX(231) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.50
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = 3.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(231)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
589. X(1) + X(1) + S(103) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(99.7165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 99.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.13
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 33.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(103), COOH*(18); S(103), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 99.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(103)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 23.833 STICK
590. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(238) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.3+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(245.024,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 238.5 to 245.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.01
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = 62.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(238); COOH*(18), SX(238); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 238.5 to 245.0 kJ/mol to match endothermicity of reaction. COOH*(18)+HCOO*(17)=X(1)+SX(238) 7.620000e+20 0.000 58.562
591. X(1) + SX(239) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 31.11
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = 30.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(239), COOH*(18); SX(239), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(239)=COOH*(18)+HCOO*(17) 3.562000e+21 0.000 37.589
594. OH*(12) + SX(228) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.09
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -6.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.7 to 0.0 kJ/mol. OH*(12)+SX(228)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
595. HCO*(16) + SX(207) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -103.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -49.45
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -50.27
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -103.4 to 0.0 kJ/mol. HCO*(16)+SX(207)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
597. HCOO*(17) + HCOOH*(19) ⇔ H*(10) + SX(239) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -22.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.74
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -10.31
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.5 to 0.0 kJ/mol. HCOO*(17)+HCOOH*(19)=H*(10)+SX(239) 1.000000e+17 0.000 0.000
598. H*(10) + SX(237) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.03
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -12.49
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.0 to 0.0 kJ/mol. H*(10)+SX(237)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
599. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(169) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.8+17.3+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(28.7259,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 23.7 to 28.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.66
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = 4.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(169); HCOOH*(19), SX(169); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 23.7 to 28.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(169) 2.176000e+22 0.000 6.866
600. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(170) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+9.0+12.5+14.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(201.962,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 197.2 to 202.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.13
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = 47.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(170); HCOOH*(19), SX(170); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 197.2 to 202.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(170) 3.234000e+23 0.000 48.270
601. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(167) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.2+13.6+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(77.2443,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 74.0 to 77.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.70
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 17.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 74.0 to 77.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=O*(11)+SX(167) 1.814000e+20 0.000 18.462
602. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(168) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.61
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 10.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(168) 1.814000e+20 0.000 9.685
603. HCOO*(17) + CH2O*(20) ⇔ H*(10) + SX(228) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.26
S298 (cal/mol*K) = -14.91
G298 (kcal/mol) = -7.82
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.6 to 0.0 kJ/mol. HCOO*(17)+CH2O*(20)=H*(10)+SX(228) 2.000000e+17 0.000 0.000
604. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(142) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(142); CH2O*(20), SX(142); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(142) 2.176000e+22 0.000 2.998
605. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(143) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+11.5+14.2+15.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(153.358,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 148.9 to 153.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.58
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 40.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(143); CH2O*(20), SX(143); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 148.9 to 153.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(20)=X(1)+SX(143) 3.234000e+23 0.000 36.653
606. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(141) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(94.9175,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.48
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 30.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(20)=O*(11)+SX(141) 1.814000e+20 0.000 22.686
607. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(59) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 4.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(59) 1.814000e+20 0.000 9.685
608. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(28.5951,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 5 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C-3R;*O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -12.04
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 5 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C-3R;*O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(62) 2.356000e+20 0.000 28.595 DUPLICATE
609. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(28.5951,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 5 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C=R;*O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -12.04
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 5 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C=R;*O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(62) 2.356000e+20 0.000 28.595 DUPLICATE
610. X(1) + X(1) + S(134) ⇔ HCOO*(17) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = -13.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(134), CH3O*(21); S(134), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(134)=HCOO*(17)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
611. X(1) + SX(240) ⇔ HCOO*(17) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = -13.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(240), CH3O*(21); SX(240), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(240)=HCOO*(17)+CH3O*(21) 3.562000e+21 0.000 37.589
613. O*(11) + SX(236) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.01
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(236)=HCOO*(17)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
614. O*(11) + SX(236) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 5 used for O-C=R;*O Exact match found for rate rule [O-C=R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.01
S298 (cal/mol*K) = -13.37
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Abstraction_vdW ! From training reaction 5 used for O-C=R;*O ! Exact match found for rate rule [O-C=R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(236)=HCOO*(17)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
615. X(1) + X(1) + S(155) ⇔ HCOO*(17) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.91
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = -7.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(155), CH3O2*(22); S(155), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(155)=HCOO*(17)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
616. X(1) + SX(241) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -12.51
S298 (cal/mol*K) = -16.76
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(241), CH3O2*(22); SX(241), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(241)=HCOO*(17)+CH3O2*(22) 3.562000e+21 0.000 37.589
617. CO2*(15) + SX(197) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.62
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = 40.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(197)=HCOO*(17)+CH3O2*(22) 2.278927e+14 1.299 34.069
618. CH2O*(20) + SX(207) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.93
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -33.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(207)=HCOO*(17)+CH3O2*(22) 5.697317e+13 1.299 34.069
620. OH*(12) + SX(62) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -10.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.15
S298 (cal/mol*K) = 6.60
G298 (kcal/mol) = -7.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.8 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
622. SX(207) + CH3X(57) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -114.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.62
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = -56.90
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.3 to 0.0 kJ/mol. SX(207)+CH3X(57)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
623. HCOO*(17) + CH3OH*(23) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -50.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.02
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = -20.23
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.3 to 0.0 kJ/mol. HCOO*(17)+CH3OH*(23)=HCOOH*(19)+CH3OX(47) 3.000000e+17 0.000 0.000
624. HCOO*(17) + CH3OH*(23) ⇔ H*(10) + SX(236) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.87
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = -10.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.4 to 0.0 kJ/mol. HCOO*(17)+CH3OH*(23)=H*(10)+SX(236) 3.000000e+17 0.000 0.000
625. H*(10) + SX(240) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -14.05
G298 (kcal/mol) = -30.11
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. H*(10)+SX(240)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
626. CO*(14) + SX(210) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+10.5+14.1+16.0
SurfaceArrhenius(A=(4.72029e+19,'m^2/(mol*s)'), n=0.482503, Ea=(203.293,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.59
S298 (cal/mol*K) = 15.02
G298 (kcal/mol) = 44.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(210)=COOH*(18)+COOH*(18) 4.720285e+23 0.483 48.588
627. X(1) + X(1) + S(242) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(104.405,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 104.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = 32.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(242), COOH*(18); S(242), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 104.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(242)=COOH*(18)+COOH*(18) 1.600e-02 0.000 24.953 STICK
628. COOH*(18) + COOH*(18) ⇔ X(1) + SX(243) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(243); COOH*(18), SX(243); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(243) 7.620000e+20 0.000 20.985
629. X(1) + SX(244) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 31.66
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = 28.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(244), COOH*(18); SX(244), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(244)=COOH*(18)+COOH*(18) 3.562000e+21 0.000 37.589
630. OH*(12) + SX(231) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -50.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.03
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -21.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.3 to 0.0 kJ/mol. OH*(12)+SX(231)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
631. COOH*(18) + HCOOH*(19) ⇔ HCO*(16) + SX(210) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -50.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -22.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.1 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=HCO*(16)+SX(210) 1.000000e+17 0.000 0.000
632. COOH*(18) + HCOOH*(19) ⇔ H*(10) + SX(244) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.29
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -8.70
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.6 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=H*(10)+SX(244) 1.000000e+17 0.000 0.000
633. COOH*(18) + HCOOH*(19) ⇔ H*(10) + SX(239) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -6.48
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.6 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=H*(10)+SX(239) 1.000000e+17 0.000 0.000
634. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(171) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = 0.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(171); HCOOH*(19), SX(171); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(171) 3.061600e+22 0.000 15.681
635. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(172) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -0.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(172); HCOOH*(19), SX(172); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(172) 3.234000e+23 0.000 18.910
636. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.51
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(165) 1.814000e+20 0.000 9.685
637. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(166) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+1.6+6.5+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(280.204,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.97
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 67.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(166) 1.814000e+20 0.000 66.970
638. H*(10) + SX(231) ⇔ COOH*(18) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.69
S298 (cal/mol*K) = 7.23
G298 (kcal/mol) = -7.84
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.9 to 0.0 kJ/mol. H*(10)+SX(231)=COOH*(18)+CH2O*(20) 1.000000e+17 0.000 0.000
639. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(144) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.53
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = 15.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(144); CH2O*(20), SX(144); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(144) 3.061600e+22 0.000 15.681
640. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(145) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -5.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(145); CH2O*(20), SX(145); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(145) 3.234000e+23 0.000 18.910
641. COOH*(18) + CH2O*(20) ⇔ CO*(14) + CH3O2X(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.2+8.2+10.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(231.162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 61.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(20)=CO*(14)+CH3O2X(49) 1.814000e+20 0.000 55.249
642. O*(11) + SX(245) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+12.8+15.1+16.3
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(134.75,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.21
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = 38.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(245)=COOH*(18)+CH3O*(21) 1.405000e+24 -0.101 32.206
643. CO*(14) + SX(212) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -21.54
G298 (kcal/mol) = -33.20
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(212)=COOH*(18)+CH3O*(21) 2.360143e+23 0.483 42.016
644. X(1) + X(1) + S(246) ⇔ COOH*(18) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(103.237,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.26
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 34.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(246), COOH*(18); S(246), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(246)=COOH*(18)+CH3O*(21) 8.000e-03 0.000 24.674 STICK
645. COOH*(18) + CH3O*(21) ⇔ X(1) + SX(247) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-2.4+4.0+7.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(369.251,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 368.3 to 369.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.03
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 90.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(247); COOH*(18), SX(247); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 368.3 to 369.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O*(21)=X(1)+SX(247) 7.620000e+20 0.000 88.253
646. X(1) + SX(248) ⇔ COOH*(18) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 21.41
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = 21.98
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(248), CH3O*(21); SX(248), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(248)=COOH*(18)+CH3O*(21) 3.562000e+21 0.000 37.589
648. O*(11) + SX(249) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.10
S298 (cal/mol*K) = 5.76
G298 (kcal/mol) = 20.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(249)=COOH*(18)+CH3O2*(22) 1.405000e+24 -0.101 22.156
649. CO*(14) + SX(214) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.35
S298 (cal/mol*K) = -16.97
G298 (kcal/mol) = -27.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(214)=COOH*(18)+CH3O2*(22) 2.360143e+23 0.483 42.016
650. X(1) + X(1) + S(250) ⇔ COOH*(18) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(133.882,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 133.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.26
S298 (cal/mol*K) = -22.42
G298 (kcal/mol) = 39.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(250), COOH*(18); S(250), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 133.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(250)=COOH*(18)+CH3O2*(22) 8.000e-03 0.000 31.998 STICK
651. COOH*(18) + CH3O2*(22) ⇔ X(1) + SX(251) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-0.8+5.1+8.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(338.607,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 334.8 to 338.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.03
S298 (cal/mol*K) = -17.00
G298 (kcal/mol) = 85.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(251); COOH*(18), SX(251); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 334.8 to 338.6 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(22)=X(1)+SX(251) 7.620000e+20 0.000 80.929
652. X(1) + SX(252) ⇔ COOH*(18) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 35.66
S298 (cal/mol*K) = -15.50
G298 (kcal/mol) = 40.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(252), CH3O2*(22); SX(252), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(252)=COOH*(18)+CH3O2*(22) 3.562000e+21 0.000 37.589
653. CO2*(15) + SX(197) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.87
S298 (cal/mol*K) = -26.85
G298 (kcal/mol) = 36.87
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(197)=COOH*(18)+CH3O2*(22) 2.278927e+14 1.299 34.069
654. CH2O*(20) + SX(210) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+5.8+8.7+10.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(156.791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.47
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = 39.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(210)=COOH*(18)+CH3O2*(22) 1.139463e+14 1.299 37.474
656. COOH*(18) + CH3OH*(23) ⇔ OH*(12) + SX(245) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -31.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.01
S298 (cal/mol*K) = 14.28
G298 (kcal/mol) = -19.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.4 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=OH*(12)+SX(245) 1.000000e+17 0.000 0.000
658. COOH*(18) + CH3OH*(23) ⇔ SX(210) + CH3X(57) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -39.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.78
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -15.44
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.3 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=SX(210)+CH3X(57) 1.000000e+17 0.000 0.000
659. COOH*(18) + CH3OH*(23) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -42.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = -12.97
G298 (kcal/mol) = -16.41
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.4 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=HCOOH*(19)+CH3OX(47) 3.000000e+17 0.000 0.000
660. COOH*(18) + CH3OH*(23) ⇔ H*(10) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.97
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -1.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.2 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=H*(10)+SX(249) 3.000000e+17 0.000 0.000
661. COOH*(18) + CH3OH*(23) ⇔ H*(10) + SX(248) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.63
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = -4.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.0 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=H*(10)+SX(248) 1.000000e+17 0.000 0.000
662. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(167) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+3.8+7.3+9.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(189.259,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 45.23
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 43.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(167) 5.697317e+13 1.299 45.234
663. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(165) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 23.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(165) 5.697317e+13 1.299 34.069
664. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 20.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(171) 5.697317e+13 1.299 34.069
665. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.77
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 28.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(169) 5.697317e+13 1.299 34.069
666. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(168) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.7+8.6+10.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(151.766,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 151.3 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.15
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 35.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 151.3 to 151.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(168) 5.697317e+13 1.299 36.273
667. HCOOH*(19) + HCOOH*(19) ⇔ HCOO*(17) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+3.5+7.1+9.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(193.741,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 46.31
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 43.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCOO*(17)+CH3O2X(50) 5.697317e+13 1.299 46.305
668. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(166) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-6.4+0.5+4.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(383.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 91.60
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 89.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(166) 5.697317e+13 1.299 91.600
669. HCOOH*(19) + HCOOH*(19) ⇔ COOH*(18) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+4.4+7.7+9.4
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(178.056,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.56
S298 (cal/mol*K) = 8.93
G298 (kcal/mol) = 39.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=COOH*(18)+CH3O2X(50) 5.697317e+13 1.299 42.556
670. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.32
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 19.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=H*(10)+SX(172) 5.697317e+13 1.299 34.069
671. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(170) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-2.0+3.4+6.2
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(300.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 298.1 to 300.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.25
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 71.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 298.1 to 300.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(170) 5.697317e+13 1.299 71.790
673. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(167) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.89
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(167) 1.139463e+14 1.299 34.069
674. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.73
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(50) 1.139463e+14 1.299 34.069
675. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(168) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 21.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(168) 1.139463e+14 1.299 34.069
676. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(141) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+2.7+6.6+8.6
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(209.29,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 50.02
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 56.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(141) 5.697317e+13 1.299 50.022
677. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.44
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 29.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(59) 5.697317e+13 1.299 34.069
678. CH2O*(20) + HCOOH*(19) ⇔ HCOO*(17) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.12
S298 (cal/mol*K) = -15.47
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCOO*(17)+CH3OX(47) 5.697317e+13 1.299 34.069
680. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-3.8+2.2+5.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(334.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 79.88
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 83.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(49) 5.697317e+13 1.299 79.878
681. CH2O*(20) + HCOOH*(19) ⇔ COOH*(18) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = 9.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=COOH*(18)+CH3OX(47) 5.697317e+13 1.299 34.069
682. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(144) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.90
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(144) 5.697317e+13 1.299 34.069
683. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(145) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.17
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 14.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(145) 5.697317e+13 1.299 34.069
684. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(142) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.71
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 21.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(142) 5.697317e+13 1.299 34.069
685. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(143) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+0.5+5.1+7.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(251.766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 249.8 to 251.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.70
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 64.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 249.8 to 251.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(143) 5.697317e+13 1.299 60.174
686. OH*(12) + SX(62) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -32.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.49
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -13.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.4 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
687. HCO*(16) + SX(212) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -134.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -64.25
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -134.4 to 0.0 kJ/mol. HCO*(16)+SX(212)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
688. HCOOH*(19) + CH3O*(21) ⇔ H*(10) + SX(248) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -2.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.04
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.2 to 0.0 kJ/mol. HCOOH*(19)+CH3O*(21)=H*(10)+SX(248) 1.000000e+17 0.000 0.000
689. H*(10) + SX(240) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -93.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.64
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -36.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -93.4 to 0.0 kJ/mol. H*(10)+SX(240)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
690. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(173) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+14.0+15.5+16.2
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(82.5233,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 16.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(173); HCOOH*(19), SX(173); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(173) 2.176000e+22 0.000 19.724
691. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(174) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+2.4+8.1+11.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(327.011,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.16
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 75.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(174); HCOOH*(19), SX(174); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(174) 3.234000e+23 0.000 78.157
692. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(253) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.50
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 3.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(253) 1.814000e+20 0.000 9.685
693. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(182) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+12.9+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(95.3908,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 22.80
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 22.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(182) 1.814000e+20 0.000 22.799
694. HCOOH*(19) + CH3O2*(22) ⇔ OH*(12) + SX(236) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.87414,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from 3.2 to 7.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.53
S298 (cal/mol*K) = 19.67
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 3.2 to 7.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=OH*(12)+SX(236) 1.000000e+17 0.000 1.882
695. HCOO*(17) + SX(197) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -24.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.69
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = -3.73
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.4 to 0.0 kJ/mol. HCOO*(17)+SX(197)=HCOOH*(19)+CH3O2*(22) 2.000000e+17 0.000 0.000
696. HCO*(16) + SX(214) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -119.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.98
S298 (cal/mol*K) = -25.67
G298 (kcal/mol) = -49.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.2 to 0.0 kJ/mol. HCO*(16)+SX(214)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
697. HCOOH*(19) + CH3O2*(22) ⇔ COOH*(18) + SX(197) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+11.4+11.9+12.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(30.6012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from 16.6 to 30.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.94
S298 (cal/mol*K) = 26.95
G298 (kcal/mol) = -0.09
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 16.6 to 30.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=COOH*(18)+SX(197) 1.000000e+17 0.000 7.314
698. HCOOH*(19) + CH3O2*(22) ⇔ H*(10) + SX(252) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 17.65
G298 (kcal/mol) = -20.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.0 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=H*(10)+SX(252) 1.000000e+17 0.000 0.000
699. H*(10) + SX(241) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -76.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -36.63
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = -31.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -76.6 to 0.0 kJ/mol. H*(10)+SX(241)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
700. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(175) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.6+16.5+17.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(51.7361,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 11.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(175); HCOOH*(19), SX(175); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 49.0 to 51.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(175) 2.176000e+22 0.000 12.365
701. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(176) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+4.1+9.2+11.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(295.545,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.15
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 70.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(176); HCOOH*(19), SX(176); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(176) 3.234000e+23 0.000 70.637
702. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(254) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 4.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O2*(22)=O*(11)+SX(254) 1.814000e+20 0.000 9.685
703. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(255) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.0+14.1+14.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(63.1057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 61.4 to 63.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 16.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 61.4 to 63.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=O*(11)+SX(255) 1.814000e+20 0.000 15.083
704. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(253) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.70
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 23.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(253) 5.697317e+13 1.299 34.069
706. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(57) + SX(165) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.32
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 30.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(57)+SX(165) 5.697317e+13 1.299 34.069
707. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.07
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = 21.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2*(22) 1.709195e+14 1.299 34.069
708. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(254) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.51
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 24.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(254) 1.709195e+14 1.299 34.069
709. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(173) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 33.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(173) 5.697317e+13 1.299 34.069
710. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(182) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.9+8.1+9.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(167.35,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.00
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 41.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(182) 5.697317e+13 1.299 39.998
711. HCOOH*(19) + CH3OH*(23) ⇔ CH3O*(21) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.8+8.6+10.1
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(150.478,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = 37.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3O*(21)+CH3O2X(50) 5.697317e+13 1.299 35.965
712. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(57) + SX(166) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-7.5-0.2+3.5
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(404.914,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.78
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 95.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(57)+SX(166) 5.697317e+13 1.299 96.777
713. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.28
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 23.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2X(50) 1.709195e+14 1.299 34.069
714. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(255) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.81
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 35.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(255) 1.709195e+14 1.299 34.069
715. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(174) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-6.4+0.5+4.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(384.662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 91.94
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 92.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(174) 5.697317e+13 1.299 91.936
716. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(141) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(141) 1.139463e+14 1.299 34.069
717. CH2O*(20) + CH2O*(20) ⇔ HCO*(16) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = -10.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=HCO*(16)+CH3OX(47) 1.139463e+14 1.299 34.069
718. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.09
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 15.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(59) 1.139463e+14 1.299 34.069
719. CH2O*(20) + CH3O*(21) ⇔ H*(10) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.85
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -0.53
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.0 to 0.0 kJ/mol. CH2O*(20)+CH3O*(21)=H*(10)+SX(62) 2.000000e+17 0.000 0.000
720. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(146) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.9+17.4+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(6.68395,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(146); CH2O*(20), SX(146); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None ! Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O*(21)=X(1)+SX(146) 2.176000e+22 0.000 6.684
721. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(147) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+4.5+9.5+12.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(287.742,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 68.77
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 71.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(147); CH2O*(20), SX(147); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(147) 3.234000e+23 0.000 68.772
722. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(256) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.0+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(44.0415,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.53
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 16.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(256) 1.814000e+20 0.000 10.526
723. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(257) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 12.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(257) 1.814000e+20 0.000 9.685
724. CH2O*(20) + CH3O2*(22) ⇔ HCO*(16) + SX(197) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.89
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -20.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.4 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=HCO*(16)+SX(197) 2.000000e+17 0.000 0.000
725. CH2O*(20) + CH3O2*(22) ⇔ H*(10) + SX(236) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.82
S298 (cal/mol*K) = 5.56
G298 (kcal/mol) = -18.47
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=H*(10)+SX(236) 2.000000e+17 0.000 0.000
726. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(148) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(148); CH2O*(20), SX(148); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O2*(22)=X(1)+SX(148) 2.176000e+22 0.000 2.998
727. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(149) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+6.6+10.9+13.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(246.941,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.60
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 63.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(149); CH2O*(20), SX(149); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O2*(22)=X(1)+SX(149) 3.234000e+23 0.000 59.020
728. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(258) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(48.8649,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(258) 1.814000e+20 0.000 11.679
729. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.66
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 8.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(259) 1.814000e+20 0.000 9.685
730. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(256) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.72
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 35.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(256) 5.697317e+13 1.299 34.069
732. CH2O*(20) + CH3OH*(23) ⇔ CH3X(57) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.69
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = 23.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(57)+CH3O2*(22) 5.697317e+13 1.299 34.069
733. CH2O*(20) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 1.709195e+14 1.299 34.069 DUPLICATE
734. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(258) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.81
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(258) 1.709195e+14 1.299 34.069
735. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(146) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.61
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 26.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(146) 5.697317e+13 1.299 34.069
736. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(257) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.97
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 31.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(257) 5.697317e+13 1.299 34.069
737. CH2O*(20) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = -28.40
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 5.697317e+13 1.299 34.069 DUPLICATE
738. CH2O*(20) + CH3OH*(23) ⇔ CH3X(57) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-4.9+1.5+4.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(355.872,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.06
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 90.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(57)+CH3O2X(49) 5.697317e+13 1.299 85.055
739. CH2O*(20) + CH3OH*(23) ⇔ CH3OX(47) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3OX(47)+CH3OX(47) 1.709195e+14 1.299 34.069
740. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(259) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 27.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(259) 1.709195e+14 1.299 34.069
741. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(147) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.8-4.4+1.9+5.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(345.393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 88.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(147) 5.697317e+13 1.299 82.551
742. O*(11) + DME(260) ⇔ CH3O*(21) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -0.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DME(260)=CH3O*(21)+CH3O*(21) 4.147706e+17 1.089 40.179
743. X(1) + X(1) + S(261) ⇔ CH3O*(21) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(261), CH3O*(21); S(261), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(261)=CH3O*(21)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
744. X(1) + SX(262) ⇔ CH3O*(21) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.71
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(262), CH3O*(21); SX(262), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(262)=CH3O*(21)+CH3O*(21) 3.562000e+21 0.000 37.589
745. O*(11) + SX(263) ⇔ CH3O*(21) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 5.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(263)=CH3O*(21)+CH3O2*(22) 4.147706e+17 1.089 40.179
746. X(1) + X(1) + COOCO(264) ⇔ CH3O*(21) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(264), CH3O2*(22); COOCO(264), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(264)=CH3O*(21)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
747. X(1) + SX(265) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -43.54
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -35.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(265), CH3O2*(22); SX(265), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(265)=CH3O*(21)+CH3O2*(22) 3.562000e+21 0.000 37.589
748. CH2O*(20) + SX(197) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.12
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 23.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(197)=CH3O*(21)+CH3O2*(22) 1.139463e+14 1.299 34.069
749. CH2O*(20) + SX(212) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.73
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -38.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(212)=CH3O*(21)+CH3O2*(22) 5.697317e+13 1.299 34.069
750. OH*(12) + DME(260) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -41.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.2 to 0.0 kJ/mol. OH*(12)+DME(260)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
751. CH3X(57) + SX(212) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -145.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -61.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -145.2 to 0.0 kJ/mol. CH3X(57)+SX(212)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
752. CH3O*(21) + CH3OH*(23) ⇔ CH3OX(47) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.68
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -13.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.6 to 0.0 kJ/mol. CH3O*(21)+CH3OH*(23)=CH3OX(47)+CH3OH*(23) 3.000000e+17 0.000 0.000
753. H*(10) + SX(263) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.45
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -13.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.1 to 0.0 kJ/mol. H*(10)+SX(263)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
754. H*(10) + SX(262) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -141.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -60.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.2 to 0.0 kJ/mol. H*(10)+SX(262)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
755. O*(11) + SX(266) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 23.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(266)=CH3O2*(22)+CH3O2*(22) 4.147706e+17 1.089 40.179
756. X(1) + X(1) + S(267) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -30.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(267), CH3O2*(22); S(267), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(267)=CH3O2*(22)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
757. X(1) + SX(268) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -35.53
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -30.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(268), CH3O2*(22); SX(268), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(268)=CH3O2*(22)+CH3O2*(22) 3.562000e+21 0.000 37.589
758. CH2O*(20) + SX(214) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.47
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -32.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(214)=CH3O2*(22)+CH3O2*(22) 5.697317e+13 1.299 34.069
759. HCOOH*(19) + SX(197) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.40
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 37.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(197)=CH3O2*(22)+CH3O2*(22) 1.139463e+14 1.299 34.069
760. OH*(12) + SX(263) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -24.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -13.68
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.1 to 0.0 kJ/mol. OH*(12)+SX(263)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
761. CH3O2*(22) + CH3OH*(23) ⇔ CH3O*(21) + SX(197) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.9+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(2.81682,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 13.76
G298 (kcal/mol) = -2.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW CH3O2*(22)+CH3OH*(23)=CH3O*(21)+SX(197) 1.000000e+17 0.000 0.673
762. CH3X(57) + SX(214) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -130.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.16
S298 (cal/mol*K) = -20.78
G298 (kcal/mol) = -55.97
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -130.0 to 0.0 kJ/mol. CH3X(57)+SX(214)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
763. CH3O2*(22) + CH3OH*(23) ⇔ CH3OX(47) + SX(197) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.34
S298 (cal/mol*K) = 13.98
G298 (kcal/mol) = -16.50
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.8 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=CH3OX(47)+SX(197) 3.000000e+17 0.000 0.000
764. CH3O2*(22) + CH3OH*(23) ⇔ H*(10) + SX(266) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.81
S298 (cal/mol*K) = 11.54
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.7 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=H*(10)+SX(266) 3.000000e+17 0.000 0.000
765. H*(10) + SX(265) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.32
S298 (cal/mol*K) = -14.74
G298 (kcal/mol) = -52.93
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.9 to 0.0 kJ/mol. H*(10)+SX(265)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
766. COXX(63) ⇔ O*(11) + CX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+1.9+5.4+7.2
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(197.389,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 45.19
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction. COXX(63)=O*(11)+CX(32) 8.960000e+10 0.422 47.177
767. X(1) + COXX(63) ⇔ O*(11) + CX2(269) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.4-18.7-6.8-0.9
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(682.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 163.15
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 161.70
! Template reaction: Surface_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX2(269); ! From training reaction 11 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+COXX(63)=O*(11)+CX2(269) 8.733000e+20 0.000 163.155
768. X(1) + COXX(63) ⇔ OX2(270) + CX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-3.4+4.2+8.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(438.116,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.57
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 103.10
! Template reaction: Surface_Dissociation ! Flux pairs: COXX(63), CX(32); COXX(63), OX2(270); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction. X(1)+COXX(63)=OX2(270)+CX(32) 1.460000e+24 -0.213 104.712
769. CO(3) + COXX(63) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(470.465,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 463.8 to 470.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.85
S298 (cal/mol*K) = -58.54
G298 (kcal/mol) = 128.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(271); COXX(63), SX(271); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 463.8 to 470.5 kJ/mol to match endothermicity of reaction. CO(3)+COXX(63)=SX(271) 5.000e-02 0.000 112.444 STICK
770. CO(3) + COXX(63) ⇔ SX(272) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(853.03,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 850.1 to 853.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 203.18
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = 205.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(272); COXX(63), SX(272); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 850.1 to 853.0 kJ/mol to match endothermicity of reaction. CO(3)+COXX(63)=SX(272) 5.000e-02 0.000 203.879 STICK
771. COXX(63) + CO2(4) ⇔ SX(273) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(887.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 211.79
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 223.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(273); COXX(63), SX(273); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(273) 1.000e-01 0.000 212.219 STICK
772. COXX(63) + CO2(4) ⇔ SX(274) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(524.784,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.59
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 128.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(274); COXX(63), SX(274); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(274) 1.000e-01 0.000 125.426 STICK
773. COXX(63) + CH2O(6) ⇔ SX(275) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.39
S298 (cal/mol*K) = -62.35
G298 (kcal/mol) = 152.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(275); COXX(63), SX(275); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(275) 5.000e-02 0.000 135.015 STICK
774. COXX(63) + CH2O(6) ⇔ SX(276) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(408.84,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.89
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = 100.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(276); COXX(63), SX(276); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(276) 5.000e-02 0.000 97.715 STICK
775. COXX(63) + HCOOH(7) ⇔ SX(277) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(675.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.21
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = 172.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(277); COXX(63), SX(277); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(277) 5.000e-02 0.000 161.448 STICK
776. COXX(63) + HCOOH(7) ⇔ SX(278) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(480.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.50
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 117.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(278); COXX(63), SX(278); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(278) 5.000e-02 0.000 114.947 STICK
777. COXX(63) + HCOOCH3(9) ⇔ SX(279) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(678.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 162.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = 173.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(279); COXX(63), SX(279); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(279) 5.000e-02 0.000 162.168 STICK
778. COXX(63) + HCOOCH3(9) ⇔ SX(280) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(483.948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.31
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 119.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(280); COXX(63), SX(280); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(280) 5.000e-02 0.000 115.666 STICK
779. O*(11) + CHX(281) ⇔ H*(10) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.8+13.6+14.5
SurfaceArrhenius(A=(8.67657e+15,'m^2/(mol*s)'), n=0.377985, Ea=(101.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -19.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHX(281)=H*(10)+COXX(63) 8.676568e+19 0.378 24.352
780. HOX2(282) + CX(32) ⇔ H*(10) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.0+13.8+15.3
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.95
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -58.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOX2(282)+CX(32)=H*(10)+COXX(63) 2.434006e+21 0.624 37.976
782. X(1) + CHOX2(283) ⇔ H*(10) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.10
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -51.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(283), H*(10); CHOX2(283), COXX(63); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(283)=H*(10)+COXX(63) 2.439500e+19 0.000 4.843
783. O2X2(198) + CX(32) ⇔ O*(11) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -95.47
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -93.80
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(198), COXX(63); CX(32), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(198)+CX(32)=O*(11)+COXX(63) 4.860000e+21 -0.312 28.418
784. CO2X3(284) ⇔ O*(11) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -178.47
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -175.06
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(284), COXX(63); CO2X3(284), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(284)=O*(11)+COXX(63) 1.792000e+11 0.422 0.000
785. X(1) + CO2X2(285) ⇔ O*(11) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.36
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -110.74
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(285), COXX(63); CO2X2(285), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(285)=O*(11)+COXX(63) 4.432747e+20 0.094 8.957
787. O*(11) + CHOX2(283) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(9.35976e+11,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -48.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHOX2(283)=OH*(12)+COXX(63) 9.359760e+15 1.235 37.755 DUPLICATE
788. HO2X(286) + CX(32) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.72
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -131.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HO2X(286)+CX(32)=OH*(12)+COXX(63) 1.564414e+20 0.710 35.552
789. O*(11) + CHOX2(283) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [OH;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -48.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [OH;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHOX2(283)=OH*(12)+COXX(63) 4.224268e+14 1.381 35.330 DUPLICATE
790. X(1) + HOCOXX(65) ⇔ OH*(12) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -11.15
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOXX(65), OH*(12); HOCOXX(65), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOXX(65)=OH*(12)+COXX(63) 1.460000e+24 -0.213 12.978
791. X(1) + SX(287) ⇔ OH*(12) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -64.07
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -63.64
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(287), COXX(63); SX(287), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(287)=OH*(12)+COXX(63) 3.562000e+21 0.000 37.589
792. OH*(12) + CHOX2(283) ⇔ H2O*(13) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -152.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -73.47
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.1 to 0.0 kJ/mol. OH*(12)+CHOX2(283)=H2O*(13)+COXX(63) 1.000000e+17 0.000 0.000
793. H*(10) + SX(287) ⇔ H2O*(13) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -173.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -82.70
S298 (cal/mol*K) = 11.34
G298 (kcal/mol) = -86.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -173.0 to 0.0 kJ/mol. H*(10)+SX(287)=H2O*(13)+COXX(63) 1.000000e+17 0.000 0.000
795. H2O*(13) + COXX(63) ⇔ H*(10) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.3+14.1+15.6
SurfaceArrhenius(A=(4.86801e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 31.05
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = 33.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+COXX(63)=H*(10)+HOCOXX(65) 4.868013e+21 0.624 37.976
796. O*(11) + C2OX2(288) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -152.46
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -151.55
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(288), COXX(63); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(288)=CO*(14)+COXX(63) 3.220763e+21 0.000 10.217
797. CX(32) + CO2XX(289) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Abstraction ! Flux pairs: CO2XX(289), COXX(63); CX(32), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(32)+CO2XX(289)=CO*(14)+COXX(63) 2.430000e+21 -0.312 28.418
798. SX(290) ⇔ CO*(14) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -183.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(290), COXX(63); SX(290), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(290)=CO*(14)+COXX(63) 8.960000e+10 0.422 0.000
799. X(1) + SX(291) ⇔ CO*(14) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -202.28
S298 (cal/mol*K) = 24.30
G298 (kcal/mol) = -209.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(291), COXX(63); SX(291), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(291)=CO*(14)+COXX(63) 1.460000e+24 -0.213 12.978
800. CO*(14) + COXX(63) ⇔ X(1) + SX(272) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -78.7-30.6-14.5-6.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(922.026,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 921.9 to 922.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 220.33
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = 211.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(272); CO*(14), SX(272); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 921.9 to 922.0 kJ/mol to match endothermicity of reaction. CO*(14)+COXX(63)=X(1)+SX(272) 3.799000e+21 0.000 220.370
801. COXX(63) + CO2*(15) ⇔ X(1) + SX(273) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -71.6-26.6-11.6-4.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(861.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 205.32
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = 209.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(273); CO2*(15), SX(273); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=X(1)+SX(273) 2.325841e+22 0.000 205.899
802. COXX(63) + CO2*(15) ⇔ X(1) + SX(274) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-8.7-0.1+4.2
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(498.339,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 494.2 to 498.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 118.12
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 115.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(274); CO2*(15), SX(274); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 494.2 to 498.3 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=X(1)+SX(274) 7.849146e+22 -0.517 119.106
803. COXX(63) + CO2*(15) ⇔ O*(11) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.7+11.3+12.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(149.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 146.1 to 149.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.91
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 146.1 to 149.7 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=O*(11)+SX(292) 3.628000e+20 0.000 35.776
804. COXX(63) + CO2*(15) ⇔ CX(32) + CO3X2(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.8-10.1-1.2+3.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(510.341,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 506.0 to 510.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.95
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = 120.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 506.0 to 510.3 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(32)+CO3X2(293) 3.628000e+20 0.000 121.974
805. COXX(63) + CO2*(15) ⇔ O*(11) + SX(291) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -72.6-28.0-13.2-5.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(853.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 851.7 to 853.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 203.57
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 215.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 851.7 to 853.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=O*(11)+SX(291) 3.628000e+20 0.000 204.079
806. COXX(63) + CO2*(15) ⇔ CX(32) + CO3X2(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -58.6-21.0-8.5-2.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(719.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 714.8 to 719.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 170.84
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 169.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 714.8 to 719.5 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(32)+CO3X2(294) 3.628000e+20 0.000 171.965
808. O*(11) + SX(295) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.16
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -5.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(295)=COXX(63)+HCO*(16) 1.405000e+24 -0.101 22.156
809. CX(32) + SX(296) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+13.0+15.2+16.3
SurfaceArrhenius(A=(5.84789e+18,'m^2/(mol*s)'), n=0.261709, Ea=(125.795,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.93
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -57.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(296)=COXX(63)+HCO*(16) 5.847888e+22 0.262 30.066
810. CO*(14) + CHOX2(283) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for OH;*=C=R Exact match found for rate rule [OH;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.84
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -48.72
! Template reaction: Surface_Abstraction_vdW ! From training reaction 3 used for OH;*=C=R ! Exact match found for rate rule [OH;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CHOX2(283)=COXX(63)+HCO*(16) 2.360143e+23 0.483 42.016
811. X(1) + SX(297) ⇔ COXX(63) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -40.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(297), HCO*(16); SX(297), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(297)=COXX(63)+HCO*(16) 7.359755e+22 -0.106 6.489
812. COXX(63) + HCO*(16) ⇔ X(1) + SX(298) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.2-24.2-10.5-3.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(786.084,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 187.77
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 181.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(298); HCO*(16), SX(298); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCO*(16)=X(1)+SX(298) 7.620000e+20 0.000 187.879
813. X(1) + SX(299) ⇔ COXX(63) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -151.75
S298 (cal/mol*K) = 33.01
G298 (kcal/mol) = -161.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(299), COXX(63); SX(299), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(299)=COXX(63)+HCO*(16) 3.562000e+21 0.000 37.589
814. O*(11) + SX(297) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.58
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -27.76
! Template reaction: Surface_Abstraction ! Flux pairs: SX(297), HCOO*(17); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(297)=COXX(63)+HCOO*(17) 3.220763e+21 0.000 10.217
815. O*(11) + SX(299) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(9.35976e+11,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -137.10
S298 (cal/mol*K) = 40.14
G298 (kcal/mol) = -149.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(299)=COXX(63)+HCOO*(17) 9.359760e+15 1.235 37.755 DUPLICATE
816. CX(32) + SX(300) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.66
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -133.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(300)=COXX(63)+HCOO*(17) 1.564414e+20 0.710 35.552
817. O*(11) + SX(299) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 5 used for O-C=R;*O Exact match found for rate rule [O-C=R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -137.10
S298 (cal/mol*K) = 40.14
G298 (kcal/mol) = -149.06
! Template reaction: Surface_Abstraction_vdW ! From training reaction 5 used for O-C=R;*O ! Exact match found for rate rule [O-C=R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(299)=COXX(63)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
819. X(1) + SX(301) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.99
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -18.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(301), HCOO*(17); SX(301), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(301)=COXX(63)+HCOO*(17) 1.460000e+24 -0.213 12.978
820. X(1) + SX(302) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -41.42
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -37.66
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(302), COXX(63); SX(302), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(302)=COXX(63)+HCOO*(17) 3.562000e+21 0.000 37.589
821. CO2*(15) + CHOX2(283) ⇔ COXX(63) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.91
S298 (cal/mol*K) = -12.61
G298 (kcal/mol) = -30.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(283)=COXX(63)+HCOO*(17) 1.139463e+14 1.299 34.069
822. CO*(14) + HOCOXX(65) ⇔ COXX(63) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.69
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), COOH*(18); CO*(14), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOXX(65)=COXX(63)+COOH*(18) 1.390000e+21 0.101 4.541
823. O*(11) + SX(303) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.92
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = 8.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(303)=COXX(63)+COOH*(18) 1.405000e+24 -0.101 22.156
824. CX(32) + SX(304) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+13.0+15.2+16.3
SurfaceArrhenius(A=(5.84789e+18,'m^2/(mol*s)'), n=0.261709, Ea=(125.795,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.93
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -33.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(304)=COXX(63)+COOH*(18) 5.847888e+22 0.262 30.066
825. CO*(14) + SX(287) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.34
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -54.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(287)=COXX(63)+COOH*(18) 2.360143e+23 0.483 42.016
827. X(1) + SX(305) ⇔ COXX(63) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.33
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -14.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(305), COOH*(18); SX(305), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(305)=COXX(63)+COOH*(18) 7.359755e+22 -0.106 6.489
828. COXX(63) + COOH*(18) ⇔ X(1) + SX(306) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -59.5-21.3-8.6-2.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(731.598,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 728.9 to 731.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 174.22
S298 (cal/mol*K) = 15.22
G298 (kcal/mol) = 169.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(306); COOH*(18), SX(306); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 728.9 to 731.6 kJ/mol to match endothermicity of reaction. COXX(63)+COOH*(18)=X(1)+SX(306) 7.620000e+20 0.000 174.856
829. X(1) + SX(307) ⇔ COXX(63) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -144.08
S298 (cal/mol*K) = 13.78
G298 (kcal/mol) = -148.18
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(307), COXX(63); SX(307), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(307)=COXX(63)+COOH*(18) 3.562000e+21 0.000 37.589
830. CO2*(15) + CHOX2(283) ⇔ COXX(63) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -37.66
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = -33.98
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(283)=COXX(63)+COOH*(18) 1.139463e+14 1.299 34.069
831. OH*(12) + SX(299) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -344.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -164.64
S298 (cal/mol*K) = 33.83
G298 (kcal/mol) = -174.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -344.4 to 0.0 kJ/mol. OH*(12)+SX(299)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
832. CHOX2(283) + HCOO*(17) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -163.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.22
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -74.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -163.6 to 0.0 kJ/mol. CHOX2(283)+HCOO*(17)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
833. HCO*(16) + SX(287) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -161.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -76.97
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -76.77
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -161.0 to 0.0 kJ/mol. HCO*(16)+SX(287)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
834. CHOX2(283) + COOH*(18) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -155.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.47
S298 (cal/mol*K) = -12.45
G298 (kcal/mol) = -70.76
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -155.8 to 0.0 kJ/mol. CHOX2(283)+COOH*(18)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
835. H*(10) + SX(307) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -344.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -164.45
S298 (cal/mol*K) = 11.63
G298 (kcal/mol) = -167.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -344.0 to 0.0 kJ/mol. H*(10)+SX(307)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
836. H*(10) + SX(302) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -137.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.54
S298 (cal/mol*K) = -14.52
G298 (kcal/mol) = -61.22
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -137.1 to 0.0 kJ/mol. H*(10)+SX(302)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
837. COXX(63) + HCOOH*(19) ⇔ OH*(12) + SX(297) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.7+8.9+11.0
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(227.421,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.12
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 53.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=OH*(12)+SX(297) 2.073853e+17 1.089 54.355
839. COXX(63) + HCOOH*(19) ⇔ HCO*(16) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+14.2+16.1+17.0
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(107.827,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = 24.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=HCO*(16)+HOCOXX(65) 1.405000e+24 -0.101 25.771
841. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(305) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.0+13.8+15.3
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.70
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 34.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+HCOOH*(19)=H*(10)+SX(305) 2.434006e+21 0.624 37.976
842. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(301) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+9.7+13.0+14.7
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(183.223,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.11
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = 41.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(301) 2.434006e+21 0.624 43.791
843. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(277) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.8-18.2-6.1+0.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(700.436,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 699.5 to 700.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 167.19
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = 168.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(277); HCOOH*(19), SX(277); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 699.5 to 700.4 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(277) 2.176000e+22 0.000 167.408
844. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(278) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-6.9+1.9+6.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(505.875,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 504.1 to 505.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.48
S298 (cal/mol*K) = 21.68
G298 (kcal/mol) = 114.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(278); HCOOH*(19), SX(278); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 504.1 to 505.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(278) 3.234000e+23 0.000 120.907
845. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+0.1+5.5+8.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(309.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.37
S298 (cal/mol*K) = 18.07
G298 (kcal/mol) = 67.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(308) 1.814000e+20 0.000 74.024
846. COXX(63) + HCOOH*(19) ⇔ CX(32) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.9+0.1+4.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(463.092,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.97
S298 (cal/mol*K) = 18.20
G298 (kcal/mol) = 104.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(32)+SX(309) 1.814000e+20 0.000 110.682
847. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(310) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.4-22.1-9.3-2.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(733.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 733.5 to 733.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 175.32
S298 (cal/mol*K) = -29.11
G298 (kcal/mol) = 184.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 733.5 to 733.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(310) 1.814000e+20 0.000 175.379
848. COXX(63) + HCOOH*(19) ⇔ CX(32) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.7-18.2-6.7-1.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(660.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.41
S298 (cal/mol*K) = 17.80
G298 (kcal/mol) = 152.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(32)+SX(311) 1.814000e+20 0.000 157.774
849. HCO*(16) + CHOX2(283) ⇔ COXX(63) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -101.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.64
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -50.02
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.8 to 0.0 kJ/mol. HCO*(16)+CHOX2(283)=COXX(63)+CH2O*(20) 1.000000e+17 0.000 0.000
850. H*(10) + SX(299) ⇔ COXX(63) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -306.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -146.29
S298 (cal/mol*K) = 47.95
G298 (kcal/mol) = -160.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -306.0 to 0.0 kJ/mol. H*(10)+SX(299)=COXX(63)+CH2O*(20) 1.000000e+17 0.000 0.000
852. COXX(63) + CH2O*(20) ⇔ H*(10) + SX(297) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.3+14.1+15.6
SurfaceArrhenius(A=(4.86801e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.77
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 39.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CH2O*(20)=H*(10)+SX(297) 4.868013e+21 0.624 37.976
853. COXX(63) + CH2O*(20) ⇔ X(1) + SX(275) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.9-13.8-3.1+2.3
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(614.553,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 146.88
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = 159.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(275); CH2O*(20), SX(275); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW COXX(63)+CH2O*(20)=X(1)+SX(275) 2.176000e+22 0.000 146.882
854. COXX(63) + CH2O*(20) ⇔ X(1) + SX(276) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-4.4+3.6+7.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(458.046,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.37
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = 107.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(276); CH2O*(20), SX(276); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=X(1)+SX(276) 3.234000e+23 0.000 109.476
855. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+2.4+7.0+9.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(264.751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 62.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=O*(11)+SX(312) 1.814000e+20 0.000 63.277
856. COXX(63) + CH2O*(20) ⇔ CX(32) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-5.5+1.7+5.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(417.214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.47
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 100.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(32)+SX(313) 1.814000e+20 0.000 99.717
857. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.4-18.1-6.6-0.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(657.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 157.16
S298 (cal/mol*K) = -65.43
G298 (kcal/mol) = 176.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CH2O*(20)=O*(11)+SX(314) 1.814000e+20 0.000 157.164
858. COXX(63) + CH2O*(20) ⇔ CX(32) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.7-15.7-5.1+0.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(612.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.69
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 146.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(32)+SX(315) 1.814000e+20 0.000 146.339
859. O*(11) + SX(316) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(316), CH3O*(21); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(316)=COXX(63)+CH3O*(21) 3.220763e+21 0.000 10.217
860. O*(11) + SX(317) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(9.35976e+11,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(317)=COXX(63)+CH3O*(21) 9.359760e+15 1.235 37.755 DUPLICATE
861. CX(32) + SX(318) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -136.01
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -132.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(318)=COXX(63)+CH3O*(21) 1.564414e+20 0.710 35.552
862. O*(11) + SX(317) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(317)=COXX(63)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
864. X(1) + SX(319) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -17.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(319), CH3O*(21); SX(319), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(319)=COXX(63)+CH3O*(21) 1.460000e+24 -0.213 12.978
865. X(1) + SX(320) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -22.22
G298 (kcal/mol) = -48.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(320), COXX(63); SX(320), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(320)=COXX(63)+CH3O*(21) 3.562000e+21 0.000 37.589
866. CHOX2(283) + CH2O*(20) ⇔ COXX(63) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -27.88
G298 (kcal/mol) = -47.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CHOX2(283)+CH2O*(20)=COXX(63)+CH3O*(21) 5.697317e+13 1.299 34.069
867. O*(11) + SX(321) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -13.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(321), CH3O2*(22); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(321)=COXX(63)+CH3O2*(22) 3.220763e+21 0.000 10.217
868. O*(11) + SX(322) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(9.35976e+11,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(322)=COXX(63)+CH3O2*(22) 9.359760e+15 1.235 37.755 DUPLICATE
869. CX(32) + SX(323) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -130.56
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -128.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(323)=COXX(63)+CH3O2*(22) 1.564414e+20 0.710 35.552
870. O*(11) + SX(322) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(322)=COXX(63)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
871. HOCOXX(65) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.80
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -7.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=COXX(63)+CH3O2*(22) 1.814000e+20 0.000 9.685
873. X(1) + SX(324) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.86
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(324), CH3O2*(22); SX(324), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(324)=COXX(63)+CH3O2*(22) 1.460000e+24 -0.213 12.978
874. X(1) + SX(325) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -13.89
G298 (kcal/mol) = -42.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(325), COXX(63); SX(325), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(325)=COXX(63)+CH3O2*(22) 3.562000e+21 0.000 37.589
875. SX(287) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -59.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(287)+CH2O*(20)=COXX(63)+CH3O2*(22) 5.697317e+13 1.299 34.069
876. CHOX2(283) + HCOOH*(19) ⇔ COXX(63) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -33.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CHOX2(283)+HCOOH*(19)=COXX(63)+CH3O2*(22) 5.697317e+13 1.299 34.069
877. OH*(12) + SX(317) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -245.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.30
S298 (cal/mol*K) = 60.31
G298 (kcal/mol) = -135.27
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -245.4 to 0.0 kJ/mol. OH*(12)+SX(317)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
878. CHOX2(283) + CH3O*(21) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -142.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.88
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -68.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -142.0 to 0.0 kJ/mol. CHOX2(283)+CH3O*(21)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
879. SX(287) + CH3X(57) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -171.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -82.14
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = -83.41
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -171.8 to 0.0 kJ/mol. SX(287)+CH3X(57)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
880. CHOX2(283) + CH3OX(47) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.19
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -54.35
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. CHOX2(283)+CH3OX(47)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
881. H*(10) + SX(322) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -245.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.11
S298 (cal/mol*K) = 35.92
G298 (kcal/mol) = -127.81
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -245.0 to 0.0 kJ/mol. H*(10)+SX(322)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
882. H*(10) + SX(320) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -143.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.41
S298 (cal/mol*K) = -11.18
G298 (kcal/mol) = -65.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -143.1 to 0.0 kJ/mol. H*(10)+SX(320)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
883. COXX(63) + CH3OH*(23) ⇔ OH*(12) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+9.2+12.1+13.6
SurfaceArrhenius(A=(5.69593e+14,'m^2/(mol*s)'), n=0.899363, Ea=(158.43,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=OH*(12)+SX(316) 5.695933e+18 0.899 37.866
885. COXX(63) + CH3OH*(23) ⇔ HOCOXX(65) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+13.2+15.4+16.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(127.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=HOCOXX(65)+CH3X(57) 1.405000e+24 -0.101 30.492
886. COXX(63) + CH3OH*(23) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.4+14.3+15.8
SurfaceArrhenius(A=(7.30202e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.43
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = 5.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=CHOX2(64)+CH3OX(47) 7.302019e+21 0.624 37.976
887. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(321) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.4+14.3+15.8
SurfaceArrhenius(A=(7.30202e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(321) 7.302019e+21 0.624 37.976
888. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(319) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.0+13.8+15.3
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.20
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(319) 2.434006e+21 0.624 37.976
889. O*(11) + C2OX3(326) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -298.93
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -291.40
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(326), COXX(63); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX3(326)=COXX(63)+COXX(63) 3.220763e+21 0.000 10.217
890. CX(32) + CO2X3(284) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(284), COXX(63); CX(32), COXX(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(32)+CO2X3(284)=COXX(63)+COXX(63) 4.860000e+21 -0.312 28.418
891. O*(11) + C2OX3(327) ⇔ COXX(63) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.7+10.7+12.2
SurfaceArrhenius(A=(1.87195e+12,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -267.91
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -259.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2OX3(327)=COXX(63)+COXX(63) 1.871952e+16 1.235 37.755
892. CX(32) + CO2X3(328) ⇔ COXX(63) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -158.64
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -155.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+CO2X3(328)=COXX(63)+COXX(63) 1.564414e+20 0.710 35.552
893. SX(329) ⇔ COXX(63) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -305.57
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -296.38
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(329), COXX(63); SX(329), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(329)=COXX(63)+COXX(63) 8.960000e+10 0.422 0.000
894. X(1) + SX(330) ⇔ COXX(63) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -200.96
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = -195.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(330), COXX(63); SX(330), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(330)=COXX(63)+COXX(63) 1.460000e+24 -0.213 12.978
895. X(1) + SX(331) ⇔ COXX(63) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -229.23
S298 (cal/mol*K) = -39.11
G298 (kcal/mol) = -217.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(331), COXX(63); SX(331), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(331)=COXX(63)+COXX(63) 3.562000e+21 0.000 37.589
896. X(1) + CH4(42) ⇔ CH4X(195) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 11 CH4 + X <=> CH4X in Surface_Adsorption_vdW/training This reaction matched rate rule [Adsorbate;VacantSite] family: Surface_Adsorption_vdW metal: None""")
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -0.25
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: CH4(42), CH4X(195); X(1), CH4X(195); ! Matched reaction 11 CH4 + X <=> CH4X in Surface_Adsorption_vdW/training ! This reaction matched rate rule [Adsorbate;VacantSite] ! family: Surface_Adsorption_vdW ! metal: None X(1)+CH4(42)=CH4X(195) 8.000e-03 0.000 0.000 STICK
897. X(1) + CH4X(195) ⇔ H*(10) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.4+14.8+15.4
SurfaceArrhenius(A=(1.54e+17,'m^2/(mol*s)'), n=0.087, Ea=(77820.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None Ea raised from 55.8 to 77.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.56
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = 25.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH4X(195), CH3X(57); CH4X(195), H*(10); ! Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! Ea raised from 55.8 to 77.8 kJ/mol to match endothermicity of reaction. X(1)+CH4X(195)=H*(10)+CH3X(57) 1.540000e+21 0.087 18.600
898. H2X(332) + CH3X(57) ⇔ H*(10) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -46.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.21
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -22.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -46.5 to 0.0 kJ/mol. H2X(332)+CH3X(57)=H*(10)+CH4X(195) 2.000000e+17 0.000 0.000
899. O*(11) + CH4X(195) ⇔ OH*(12) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training This reaction matched rate rule [C-R;*O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -18.31
G298 (kcal/mol) = 27.44
! Template reaction: Surface_Abstraction_vdW ! Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [C-R;*O] ! family: Surface_Abstraction_vdW ! metal: None O*(11)+CH4X(195)=OH*(12)+CH3X(57) 5.620000e+24 -0.101 22.156
900. H2O*(13) + CH3X(57) ⇔ OH*(12) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0.140239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = 9.92
G298 (kcal/mol) = -2.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW H2O*(13)+CH3X(57)=OH*(12)+CH4X(195) 2.000000e+17 0.000 0.034
901. CO*(14) + CH4X(195) ⇔ HCO*(16) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+12.2+15.4+17.0
SurfaceArrhenius(A=(9.44057e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.82
S298 (cal/mol*K) = -16.18
G298 (kcal/mol) = 27.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(195)=HCO*(16)+CH3X(57) 9.440571e+23 0.483 42.016
902. CO*(14) + CH4X(195) ⇔ H*(10) + SX(220) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+12.2+15.4+17.0
SurfaceArrhenius(A=(9.44057e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.66
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = 36.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(195)=H*(10)+SX(220) 9.440571e+23 0.483 42.016
903. CO2*(15) + CH4X(195) ⇔ HCOO*(17) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+6.1+9.1+10.7
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(162.115,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 38.75
S298 (cal/mol*K) = -25.04
G298 (kcal/mol) = 46.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(195)=HCOO*(17)+CH3X(57) 4.557854e+14 1.299 38.747
904. CO2*(15) + CH4X(195) ⇔ H*(10) + SX(223) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+7.1+9.8+11.2
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.74
S298 (cal/mol*K) = -31.22
G298 (kcal/mol) = 30.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(195)=H*(10)+SX(223) 4.557854e+14 1.299 34.069
905. CO2*(15) + CH4X(195) ⇔ COOH*(18) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.9+9.6+11.1
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(147.469,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 146.4 to 147.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.00
S298 (cal/mol*K) = -24.78
G298 (kcal/mol) = 42.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 146.4 to 147.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(195)=COOH*(18)+CH3X(57) 4.557854e+14 1.299 35.246
906. CO2*(15) + CH4X(195) ⇔ H*(10) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.2+9.2+10.8
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(160.573,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 157.7 to 160.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.70
S298 (cal/mol*K) = -27.30
G298 (kcal/mol) = 45.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 157.7 to 160.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(195)=H*(10)+SX(60) 4.557854e+14 1.299 38.378
907. CH2O*(20) + CH3X(57) ⇔ HCO*(16) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -50.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.02
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = -26.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.2 to 0.0 kJ/mol. CH2O*(20)+CH3X(57)=HCO*(16)+CH4X(195) 2.000000e+17 0.000 0.000
908. H*(10) + SX(232) ⇔ HCO*(16) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.34
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -16.52
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.3 to 0.0 kJ/mol. H*(10)+SX(232)=HCO*(16)+CH4X(195) 1.000000e+17 0.000 0.000
909. HCOOH*(19) + CH3X(57) ⇔ HCOO*(17) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.9+12.3+12.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(20.5881,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 11.6 to 20.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.56
S298 (cal/mol*K) = 24.62
G298 (kcal/mol) = -1.78
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 11.6 to 20.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3X(57)=HCOO*(17)+CH4X(195) 1.000000e+17 0.000 4.921
910. H*(10) + SX(62) ⇔ HCOO*(17) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.64
S298 (cal/mol*K) = 23.62
G298 (kcal/mol) = -12.68
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.8 to 0.0 kJ/mol. H*(10)+SX(62)=HCOO*(17)+CH4X(195) 1.000000e+17 0.000 0.000
911. HCOOH*(19) + CH3X(57) ⇔ COOH*(18) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+12.7+12.8+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(6.47191,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 3.8 to 6.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.81
S298 (cal/mol*K) = 24.88
G298 (kcal/mol) = -5.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 3.8 to 6.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3X(57)=COOH*(18)+CH4X(195) 1.000000e+17 0.000 1.547
912. COOH*(18) + CH4X(195) ⇔ H*(10) + SX(245) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -13.70
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.4 to 0.0 kJ/mol. COOH*(18)+CH4X(195)=H*(10)+SX(245) 4.000000e+17 0.000 0.000
913. HCOOH*(19) + CH4X(195) ⇔ CH3X(57) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+6.1+9.0+10.5
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(157.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.53
S298 (cal/mol*K) = -19.58
G298 (kcal/mol) = 43.36
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(195)=CH3X(57)+CH3O2*(22) 2.278927e+14 1.299 37.532
914. HCOOH*(19) + CH4X(195) ⇔ H*(10) + SX(253) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.19
S298 (cal/mol*K) = -18.47
G298 (kcal/mol) = 28.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(195)=H*(10)+SX(253) 2.278927e+14 1.299 34.069
915. HCOOH*(19) + CH4X(195) ⇔ CH3X(57) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+5.3+8.5+10.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(170.482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 40.75
S298 (cal/mol*K) = -15.94
G298 (kcal/mol) = 45.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(195)=CH3X(57)+CH3O2X(50) 2.278927e+14 1.299 40.746
916. HCOOH*(19) + CH4X(195) ⇔ H*(10) + SX(182) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+5.4+8.6+10.2
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(169.487,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 169.4 to 169.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.49
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 47.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 169.4 to 169.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(195)=H*(10)+SX(182) 2.278927e+14 1.299 40.508
917. CH2O*(20) + CH4X(195) ⇔ CH3X(57) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.25
S298 (cal/mol*K) = -40.31
G298 (kcal/mol) = 29.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(195)=CH3X(57)+CH3O*(21) 2.278927e+14 1.299 34.069
918. CH2O*(20) + CH4X(195) ⇔ H*(10) + SX(256) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.22
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 41.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(195)=H*(10)+SX(256) 2.278927e+14 1.299 34.069
919. CH2O*(20) + CH4X(195) ⇔ CH3X(57) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.56
S298 (cal/mol*K) = -40.09
G298 (kcal/mol) = 15.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(195)=CH3X(57)+CH3OX(47) 2.278927e+14 1.299 34.069
920. CH2O*(20) + CH4X(195) ⇔ H*(10) + SX(257) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.46
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 37.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(195)=H*(10)+SX(257) 2.278927e+14 1.299 34.069
921. CH3X(57) + CH3OH*(23) ⇔ CH3O*(21) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -10.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.78
S298 (cal/mol*K) = 11.69
G298 (kcal/mol) = -8.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.0 to 0.0 kJ/mol. CH3X(57)+CH3OH*(23)=CH3O*(21)+CH4X(195) 1.000000e+17 0.000 0.000
922. H*(10) + DME(260) ⇔ CH3O*(21) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -42.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -25.44
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.2 to 0.0 kJ/mol. H*(10)+DME(260)=CH3O*(21)+CH4X(195) 2.000000e+17 0.000 0.000
923. CH3X(57) + SX(197) ⇔ CH3O2*(22) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.13
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -5.51
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.8 to 0.0 kJ/mol. CH3X(57)+SX(197)=CH3O2*(22)+CH4X(195) 2.000000e+17 0.000 0.000
924. H*(10) + SX(263) ⇔ CH3O2*(22) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.00
S298 (cal/mol*K) = 24.29
G298 (kcal/mol) = -19.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.1 to 0.0 kJ/mol. H*(10)+SX(263)=CH3O2*(22)+CH4X(195) 1.000000e+17 0.000 0.000
925. CHOX2(283) + CH3X(57) ⇔ COXX(63) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -152.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.66
S298 (cal/mol*K) = 12.43
G298 (kcal/mol) = -76.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.0 to 0.0 kJ/mol. CHOX2(283)+CH3X(57)=COXX(63)+CH4X(195) 1.000000e+17 0.000 0.000
926. H*(10) + SX(317) ⇔ COXX(63) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -246.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.79
S298 (cal/mol*K) = 77.32
G298 (kcal/mol) = -140.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -246.4 to 0.0 kJ/mol. H*(10)+SX(317)=COXX(63)+CH4X(195) 1.000000e+17 0.000 0.000
927. COXX(63) + CH4X(195) ⇔ CHOX2(64) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+11.6+14.4+15.9
SurfaceArrhenius(A=(9.73603e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.90
S298 (cal/mol*K) = -17.26
G298 (kcal/mol) = 27.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW COXX(63)+CH4X(195)=CHOX2(64)+CH3X(57) 9.736026e+21 0.624 37.976
928. COXX(63) + CH4X(195) ⇔ H*(10) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+11.6+14.4+15.9
SurfaceArrhenius(A=(9.73603e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.74
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 35.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW COXX(63)+CH4X(195)=H*(10)+SX(316) 9.736026e+21 0.624 37.976
929. CHOX2(64) ⇔ O*(11) + CHX(33) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2347,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX(33); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(64)=O*(11)+CHX(33) 8.960000e+10 0.422 14.635
930. CHOX2(64) ⇔ CHOX2(333) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.3-17.1-7.4-2.5
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(558.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 133.47
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(64), CHOX2(333); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(64)=CHOX2(333) 1.112889e+12 0.000 133.467
931. H*(10) + COX2(334) ⇔ X(1) + CHOX2(64) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -63.00
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -62.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX2(334), CHOX2(64); H*(10), CHOX2(64); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+COX2(334)=X(1)+CHOX2(64) 2.122000e+23 0.000 23.983
932. X(1) + CHOX2(64) ⇔ O*(11) + CHX2(335) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-9.5-0.7+3.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(506.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 121.17
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 119.22
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX2(335); ! From training reaction 11 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(64)=O*(11)+CHX2(335) 8.733000e+20 0.000 121.170
933. X(1) + CHOX2(64) ⇔ OX2(270) + CHX(33) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.243,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.95
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 73.19
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(64), CHX(33); CHOX2(64), OX2(270); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(64)=OX2(270)+CHX(33) 1.460000e+24 -0.213 72.955
934. CO(3) + CHOX2(64) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(254.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 252.8 to 254.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.43
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 68.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(336); CHOX2(64), SX(336); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 252.8 to 254.5 kJ/mol to match endothermicity of reaction. CO(3)+CHOX2(64)=SX(336) 5.000e-02 0.000 60.828 STICK
935. CO(3) + CHOX2(64) ⇔ SX(298) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(717.742,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 171.54
S298 (cal/mol*K) = -14.80
G298 (kcal/mol) = 175.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(298); CHOX2(64), SX(298); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+CHOX2(64)=SX(298) 5.000e-02 0.000 171.544 STICK
936. CO2(4) + CHOX2(64) ⇔ SX(337) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(337); CHOX2(64), SX(337); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(64)=SX(337) 1.000e-01 0.000 110.434 STICK
937. CO2(4) + CHOX2(64) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(585.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 147.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(338); CHOX2(64), SX(338); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(64)=SX(338) 1.000e-01 0.000 139.861 STICK
938. CHOX2(64) + CH2O(6) ⇔ SX(339) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(339); CHOX2(64), SX(339); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+CH2O(6)=SX(339) 5.000e-02 0.000 90.854 STICK
939. CHOX2(64) + CH2O(6) ⇔ SX(340) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(551.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.58
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 140.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(340); CHOX2(64), SX(340); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction. CHOX2(64)+CH2O(6)=SX(340) 5.000e-02 0.000 131.844 STICK
940. CHOX2(64) + HCOOH(7) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(341); CHOX2(64), SX(341); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(341) 5.000e-02 0.000 110.423 STICK
941. CHOX2(64) + HCOOH(7) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(617.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 147.48
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 155.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(342); CHOX2(64), SX(342); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(342) 5.000e-02 0.000 147.477 STICK
942. CHOX2(64) + HCOOCH3(9) ⇔ SX(343) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(343); CHOX2(64), SX(343); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(343) 5.000e-02 0.000 111.233 STICK
943. CHOX2(64) + HCOOCH3(9) ⇔ SX(344) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(620.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 148.29
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 156.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(344); CHOX2(64), SX(344); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(344) 5.000e-02 0.000 148.287 STICK
944. O*(11) + CH2X2(345) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.1+13.9+14.8
SurfaceArrhenius(A=(1.73531e+16,'m^2/(mol*s)'), n=0.377985, Ea=(101.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2X2(345)=H*(10)+CHOX2(64) 1.735314e+20 0.378 24.352
945. HOX2(282) + CHX(33) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.0+13.8+15.3
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -28.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW HOX2(282)+CHX(33)=H*(10)+CHOX2(64) 2.434006e+21 0.624 37.976
946. H2X(332) + COXX(63) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.3+14.1+15.6
SurfaceArrhenius(A=(4.86801e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.31
S298 (cal/mol*K) = -15.86
G298 (kcal/mol) = 4.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(332)+COXX(63)=H*(10)+CHOX2(64) 4.868013e+21 0.624 37.976
948. X(1) + SX(346) ⇔ H*(10) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -45.65
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(346), H*(10); SX(346), CHOX2(64); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(346)=H*(10)+CHOX2(64) 2.439500e+19 0.000 4.843
949. H2X(332) + COX2(334) ⇔ H*(10) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.65
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -60.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(332)+COX2(334)=H*(10)+CHOX2(64) 1.139463e+14 1.299 34.069
950. O2X2(198) + CHX(33) ⇔ O*(11) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(198), CHOX2(64); CHX(33), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(198)+CHX(33)=O*(11)+CHOX2(64) 8.800000e+22 0.101 10.134
951. OH*(12) + COX2(334) ⇔ O*(11) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.42
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -64.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+COX2(334)=O*(11)+CHOX2(64) 1.814000e+20 0.000 9.685
952. SX(347) ⇔ O*(11) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -97.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(347), CHOX2(64); SX(347), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(347)=O*(11)+CHOX2(64) 1.792000e+11 0.422 0.000
953. X(1) + SX(348) ⇔ O*(11) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -119.84
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -116.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(348), CHOX2(64); SX(348), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(348)=O*(11)+CHOX2(64) 4.432747e+20 0.094 8.957
954. X(1) + SX(296) ⇔ O*(11) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -0.67
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 4.14
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(296), CHOX2(64); SX(296), O*(11); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(296)=O*(11)+CHOX2(64) 1.641000e+20 0.000 57.651
956. O*(11) + SX(346) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(346)=OH*(12)+CHOX2(64) 2.073853e+17 1.089 40.179 DUPLICATE
957. HO2X(286) + CHX(33) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.11
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -101.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HO2X(286)+CHX(33)=OH*(12)+CHOX2(64) 1.564414e+20 0.710 35.552
958. O*(11) + SX(346) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [OH;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [OH;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(346)=OH*(12)+CHOX2(64) 4.224268e+14 1.381 35.330 DUPLICATE
959. X(1) + SX(55) ⇔ OH*(12) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.3+12.6+14.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(196.409,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 46.94
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = 46.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(55), OH*(12); SX(55), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(55)=OH*(12)+CHOX2(64) 1.460000e+24 -0.213 46.943
960. X(1) + SX(349) ⇔ OH*(12) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -87.41
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -86.17
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(349), CHOX2(64); SX(349), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(349)=OH*(12)+CHOX2(64) 3.562000e+21 0.000 37.589
961. H2O*(13) + COX2(334) ⇔ OH*(12) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.38
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -40.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+COX2(334)=OH*(12)+CHOX2(64) 1.139463e+14 1.299 34.069
962. OH*(12) + SX(346) ⇔ H2O*(13) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = -68.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.6 to 0.0 kJ/mol. OH*(12)+SX(346)=H2O*(13)+CHOX2(64) 1.000000e+17 0.000 0.000
963. H*(10) + SX(349) ⇔ H2O*(13) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -221.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -108.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -221.8 to 0.0 kJ/mol. H*(10)+SX(349)=H2O*(13)+CHOX2(64) 1.000000e+17 0.000 0.000
965. H2O*(13) + CHOX2(64) ⇔ H*(10) + SX(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+11.7+14.7+16.2
SurfaceArrhenius(A=(7.57394e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.32
S298 (cal/mol*K) = -15.74
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX2(64)=H*(10)+SX(55) 7.573936e+22 0.539 40.400
966. O*(11) + SX(350) ⇔ CO*(14) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.45
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -83.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(350), CHOX2(64); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(350)=CO*(14)+CHOX2(64) 3.220763e+21 0.000 10.217
967. CO*(14) + CHOX2(64) ⇔ CO2XX(289) + CHX(33) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -16.32
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CO2XX(289); CO*(14), CHX(33); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CHOX2(64)=CO2XX(289)+CHX(33) 1.390000e+21 0.101 4.541
968. COX2(334) + HCO*(16) ⇔ CO*(14) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -67.26
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -65.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COX2(334)+HCO*(16)=CO*(14)+CHOX2(64) 1.814000e+20 0.000 9.685
969. SX(351) ⇔ CO*(14) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.87
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -116.27
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(351), CHOX2(64); SX(351), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(351)=CO*(14)+CHOX2(64) 8.960000e+10 0.422 0.000
970. X(1) + SX(352) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -122.21
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -118.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(352), CHOX2(64); SX(352), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(352)=CO*(14)+CHOX2(64) 1.460000e+24 -0.213 12.978
971. CO*(14) + CHOX2(64) ⇔ X(1) + SX(298) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.9-23.7-9.9-3.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(789.483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 188.69
S298 (cal/mol*K) = 23.18
G298 (kcal/mol) = 181.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(298); CO*(14), SX(298); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(64)=X(1)+SX(298) 3.799000e+21 0.000 188.691
972. X(1) + SX(353) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -16.87
S298 (cal/mol*K) = -16.31
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(353), CHOX2(64); SX(353), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(353)=CO*(14)+CHOX2(64) 3.282000e+20 0.000 57.651
973. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(337) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-4.4+3.2+7.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(435.091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.96
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 104.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(337); CO2*(15), SX(337); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(64)=X(1)+SX(337) 2.325841e+22 0.000 103.989
974. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(338) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.9-11.8-2.2+2.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(558.734,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 557.6 to 558.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 134.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(338); CO2*(15), SX(338); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 557.6 to 558.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(64)=X(1)+SX(338) 7.849146e+22 -0.517 133.541
975. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(354) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+2.5+7.2+9.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(269.006,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 267.0 to 269.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.81
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 65.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 267.0 to 269.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(64)=O*(11)+SX(354) 3.628000e+20 0.000 64.294
976. CO2*(15) + CHOX2(64) ⇔ CO3X2(293) + CHX(33) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.0+3.5+6.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(374.187,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 373.8 to 374.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.34
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = 90.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 373.8 to 374.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(64)=CO3X2(293)+CHX(33) 3.628000e+20 0.000 89.433
977. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(352) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.4-10.4-1.4+3.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(516.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 123.49
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 124.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(352) 3.628000e+20 0.000 123.488
978. CO2*(15) + CHOX2(64) ⇔ CO3X2(294) + CHX(33) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.9-3.8+1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(583.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 582.5 to 583.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.23
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = 139.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 582.5 to 583.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(64)=CO3X2(294)+CHX(33) 3.628000e+20 0.000 139.424
980. O*(11) + SX(355) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -4.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(355)=HCO*(16)+CHOX2(64) 1.405000e+24 -0.101 22.156
981. CHX(33) + SX(296) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.0+13.8+15.3
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.32
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -27.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(33)+SX(296)=HCO*(16)+CHOX2(64) 2.434006e+21 0.624 37.976
982. CO*(14) + SX(346) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for OH;*=C=R Exact match found for rate rule [OH;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -43.35
! Template reaction: Surface_Abstraction_vdW ! From training reaction 3 used for OH;*=C=R ! Exact match found for rate rule [OH;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(346)=HCO*(16)+CHOX2(64) 2.360143e+23 0.483 42.016
983. X(1) + SX(356) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -31.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(356), HCO*(16); SX(356), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(356)=HCO*(16)+CHOX2(64) 7.359755e+22 -0.106 6.489
984. HCO*(16) + CHOX2(64) ⇔ X(1) + SX(357) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -80.5-31.8-15.6-7.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(932.635,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 222.91
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 221.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(357); HCO*(16), SX(357); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(64)=X(1)+SX(357) 7.620000e+20 0.000 222.905
985. X(1) + SX(358) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.57
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -59.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(358), CHOX2(64); SX(358), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(358)=HCO*(16)+CHOX2(64) 3.562000e+21 0.000 37.589
986. COX2(334) + CH2O*(20) ⇔ HCO*(16) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -15.53
G298 (kcal/mol) = -63.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+CH2O*(20)=HCO*(16)+CHOX2(64) 1.139463e+14 1.299 34.069
987. O*(11) + SX(356) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.54
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -19.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(356), HCOO*(17); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(356)=CHOX2(64)+HCOO*(17) 3.220763e+21 0.000 10.217
988. O*(11) + SX(358) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.92
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(358)=CHOX2(64)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
989. CHX(33) + SX(300) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.05
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -103.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(300)=CHOX2(64)+HCOO*(17) 1.564414e+20 0.710 35.552
990. O*(11) + SX(358) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 5 used for O-C=R;*O Exact match found for rate rule [O-C=R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.92
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -46.52
! Template reaction: Surface_Abstraction_vdW ! From training reaction 5 used for O-C=R;*O ! Exact match found for rate rule [O-C=R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(358)=CHOX2(64)+HCOO*(17) 2.073853e+17 1.089 40.179 DUPLICATE
992. X(1) + SX(359) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+10.6+13.5+15.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(170.937,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 40.85
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = 39.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(359), HCOO*(17); SX(359), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(359)=CHOX2(64)+HCOO*(17) 1.460000e+24 -0.213 40.855
993. X(1) + SX(360) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -56.58
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -57.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(360), CHOX2(64); SX(360), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(360)=CHOX2(64)+HCOO*(17) 3.562000e+21 0.000 37.589
994. CO2*(15) + SX(346) ⇔ CHOX2(64) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.38
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -24.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(346)=CHOX2(64)+HCOO*(17) 1.139463e+14 1.299 34.069
995. COX2(334) + HCOOH*(19) ⇔ CHOX2(64) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.88
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -39.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+HCOOH*(19)=CHOX2(64)+HCOO*(17) 5.697317e+13 1.299 34.069
996. CHOX2(64) + COOH*(18) ⇔ CO*(14) + SX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.68
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -54.97
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(55); CHOX2(64), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHOX2(64)+COOH*(18)=CO*(14)+SX(55) 1.390000e+21 0.101 4.541
997. O*(11) + SX(361) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = -1.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(361)=CHOX2(64)+COOH*(18) 1.405000e+24 -0.101 22.156
998. CHX(33) + SX(304) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.0+13.8+15.3
SurfaceArrhenius(A=(2.43401e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -3.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(33)+SX(304)=CHOX2(64)+COOH*(18) 2.434006e+21 0.624 37.976
999. CO*(14) + SX(349) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -75.68
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -77.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(349)=CHOX2(64)+COOH*(18) 2.360143e+23 0.483 42.016
1001. X(1) + SX(362) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -3.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(362), COOH*(18); SX(362), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(362)=CHOX2(64)+COOH*(18) 7.359755e+22 -0.106 6.489
1002. CHOX2(64) + COOH*(18) ⇔ X(1) + SX(363) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -73.7-28.4-13.3-5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(866.899,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 207.19
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 207.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(363); COOH*(18), SX(363); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(64)+COOH*(18)=X(1)+SX(363) 7.620000e+20 0.000 207.194
1003. X(1) + SX(364) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.56
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -36.59
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(364), CHOX2(64); SX(364), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(364)=CHOX2(64)+COOH*(18) 3.562000e+21 0.000 37.589
1004. CO2*(15) + SX(346) ⇔ CHOX2(64) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -32.13
S298 (cal/mol*K) = -11.82
G298 (kcal/mol) = -28.61
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(346)=CHOX2(64)+COOH*(18) 1.139463e+14 1.299 34.069
1005. COX2(334) + HCOOH*(19) ⇔ CHOX2(64) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -43.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(334)+HCOOH*(19)=CHOX2(64)+COOH*(18) 5.697317e+13 1.299 34.069
1006. OH*(12) + SX(358) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -153.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.46
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -72.18
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -153.7 to 0.0 kJ/mol. OH*(12)+SX(358)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1007. HCOO*(17) + SX(346) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -152.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.68
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -69.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.1 to 0.0 kJ/mol. HCOO*(17)+SX(346)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1008. HCO*(16) + SX(349) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -209.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.30
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -99.30
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -209.8 to 0.0 kJ/mol. HCO*(16)+SX(349)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1009. COOH*(18) + SX(346) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -144.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -11.92
G298 (kcal/mol) = -65.38
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -144.2 to 0.0 kJ/mol. COOH*(18)+SX(346)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1010. H*(10) + SX(364) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.93
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -56.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.1 to 0.0 kJ/mol. H*(10)+SX(364)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1011. H*(10) + SX(360) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -168.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -80.70
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -80.67
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -168.8 to 0.0 kJ/mol. H*(10)+SX(360)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1012. CHOX2(64) + HCOOH*(19) ⇔ OH*(12) + SX(356) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+9.9+13.3+14.9
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(184.409,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.07
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 44.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=OH*(12)+SX(356) 6.076382e+21 0.596 44.075
1014. CHOX2(64) + HCOOH*(19) ⇔ HCO*(16) + SX(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -32.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=HCO*(16)+SX(55) 3.786968e+22 0.539 40.400
1016. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(362) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.86
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 23.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(362) 3.786968e+22 0.539 40.400
1017. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(359) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.74
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(359) 3.786968e+22 0.539 40.400
1018. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(341) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-7.1+1.4+5.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(487.029,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 116.40
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = 112.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(341); HCOOH*(19), SX(341); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(341) 2.176000e+22 0.000 116.403
1019. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(342) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.6-14.0-2.8+2.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(642.063,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 153.46
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = 151.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(342); HCOOH*(19), SX(342); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(342) 3.234000e+23 0.000 153.457
1020. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(365) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+0.8+5.9+8.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(296.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 70.88
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 68.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(365) 1.814000e+20 0.000 70.881
1021. CHOX2(64) + HCOOH*(19) ⇔ CHX(33) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(327.854,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.36
S298 (cal/mol*K) = 12.49
G298 (kcal/mol) = 74.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(33)+SX(309) 1.814000e+20 0.000 78.359
1022. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(366) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.9-11.3-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(527.762,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 126.14
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = 124.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(366) 1.814000e+20 0.000 126.138
1023. CHOX2(64) + HCOOH*(19) ⇔ CHX(33) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.7-11.2-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(526.36,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.80
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 122.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(33)+SX(311) 1.814000e+20 0.000 125.803
1024. CHOX2(64) + HCOOH*(19) ⇔ COXX(63) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.1+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.8721,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.85
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 18.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=COXX(63)+CH3O2X(50) 1.814000e+20 0.000 18.851
1025. HCO*(16) + SX(346) ⇔ CHOX2(64) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -90.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.11
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -44.65
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -90.2 to 0.0 kJ/mol. HCO*(16)+SX(346)=CHOX2(64)+CH2O*(20) 1.000000e+17 0.000 0.000
1026. H*(10) + SX(358) ⇔ CHOX2(64) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -115.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = 9.81
G298 (kcal/mol) = -58.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -115.3 to 0.0 kJ/mol. H*(10)+SX(358)=CHOX2(64)+CH2O*(20) 1.000000e+17 0.000 0.000
1028. CHOX2(64) + CH2O*(20) ⇔ H*(10) + SX(356) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+11.7+14.7+16.2
SurfaceArrhenius(A=(7.57394e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 30.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH2O*(20)=H*(10)+SX(356) 7.573936e+22 0.539 40.400
1029. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(339) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.2+3.3+7.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(432.384,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(339); CH2O*(20), SX(339); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(339) 2.176000e+22 0.000 103.342
1030. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(340) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.5-12.0-1.5+3.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(602.794,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.07
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 147.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(340); CH2O*(20), SX(340); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(340) 3.234000e+23 0.000 144.071
1031. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(367) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.2+9.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(259.346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.99
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(367) 1.814000e+20 0.000 61.985
1032. CHOX2(64) + CH2O*(20) ⇔ CHX(33) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(283.926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.86
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 70.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(33)+SX(313) 1.814000e+20 0.000 67.860
1033. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(368) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-8.5-0.3+3.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(474.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.41
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 116.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(368) 1.814000e+20 0.000 113.406
1034. CHOX2(64) + CH2O*(20) ⇔ CHX(33) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.08
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 116.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(33)+SX(315) 1.814000e+20 0.000 114.082
1035. CHOX2(64) + CH2O*(20) ⇔ COXX(63) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.33
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -11.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=COXX(63)+CH3OX(47) 1.814000e+20 0.000 9.685
1036. O*(11) + SX(369) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -0.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(369), CH3O*(21); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(369)=CHOX2(64)+CH3O*(21) 3.220763e+21 0.000 10.217
1037. O*(11) + SX(370) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=CHOX2(64)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1038. CHX(33) + SX(318) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.40
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -102.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(318)=CHOX2(64)+CH3O*(21) 1.564414e+20 0.710 35.552
1039. O*(11) + SX(370) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=CHOX2(64)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1041. X(1) + SX(58) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.5+13.5+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(172.973,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.28
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 41.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(21); SX(58), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction. X(1)+SX(58)=CHOX2(64)+CH3O*(21) 1.460000e+24 -0.213 41.342
1042. X(1) + SX(371) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -87.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(371), CHOX2(64); SX(371), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(371)=CHOX2(64)+CH3O*(21) 3.562000e+21 0.000 37.589
1043. CH2O*(20) + SX(346) ⇔ CHOX2(64) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.88
S298 (cal/mol*K) = -27.35
G298 (kcal/mol) = -41.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(346)=CHOX2(64)+CH3O*(21) 5.697317e+13 1.299 34.069
1044. COX2(334) + CH3OH*(23) ⇔ CHOX2(64) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.22
S298 (cal/mol*K) = -11.63
G298 (kcal/mol) = -45.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+CH3OH*(23)=CHOX2(64)+CH3O*(21) 5.697317e+13 1.299 34.069
1045. O*(11) + SX(372) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -3.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(372), CH3O2*(22); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(372)=CHOX2(64)+CH3O2*(22) 3.220763e+21 0.000 10.217
1046. O*(11) + SX(373) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(373)=CHOX2(64)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1047. CHX(33) + SX(323) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.95
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -98.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(323)=CHOX2(64)+CH3O2*(22) 1.564414e+20 0.710 35.552
1048. COXX(63) + SX(197) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+10.3+12.8+14.1
SurfaceArrhenius(A=(8.05543e+14,'m^2/(mol*s)'), n=0.8231, Ea=(135.226,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*C] for rate rule [OH;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*C] for rate rule [OH;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(197)=CHOX2(64)+CH3O2*(22) 8.055427e+18 0.823 32.320
1049. O*(11) + SX(373) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(373)=CHOX2(64)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1050. CH2O*(20) + SX(55) ⇔ CHOX2(64) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+5.9+9.3+11.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(199.015,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.57
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = 49.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(55)=CHOX2(64)+CH3O2*(22) 1.814000e+20 0.000 47.566
1052. X(1) + SX(374) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.8+12.3+14.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(204.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.99
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 46.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(374), CH3O2*(22); SX(374), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(374)=CHOX2(64)+CH3O2*(22) 1.460000e+24 -0.213 48.992
1053. X(1) + SX(375) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -79.60
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.93
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(375), CHOX2(64); SX(375), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(375)=CHOX2(64)+CH3O2*(22) 3.562000e+21 0.000 37.589
1054. CH2O*(20) + SX(349) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -86.79
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = -82.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(349)=CHOX2(64)+CH3O2*(22) 5.697317e+13 1.299 34.069
1055. SX(346) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.59
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -27.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW SX(346)+HCOOH*(19)=CHOX2(64)+CH3O2*(22) 5.697317e+13 1.299 34.069
1056. COX2(334) + SX(197) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.57
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -43.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+SX(197)=CHOX2(64)+CH3O2*(22) 1.139463e+14 1.299 34.069
1057. OH*(12) + SX(370) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -162.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -77.64
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -78.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -162.4 to 0.0 kJ/mol. OH*(12)+SX(370)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1058. SX(346) + CH3O*(21) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -130.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.34
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -62.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -130.4 to 0.0 kJ/mol. SX(346)+CH3O*(21)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1059. SX(349) + CH3X(57) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -220.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -105.48
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -105.94
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -220.7 to 0.0 kJ/mol. SX(349)+CH3X(57)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1060. SX(346) + CH3OX(47) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -101.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.66
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -48.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.8 to 0.0 kJ/mol. SX(346)+CH3OX(47)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1061. H*(10) + SX(373) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -149.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.42
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -72.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.4 to 0.0 kJ/mol. H*(10)+SX(373)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1062. H*(10) + SX(371) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -216.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.55
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -105.06
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -216.6 to 0.0 kJ/mol. H*(10)+SX(371)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1063. CHOX2(64) + CH3OH*(23) ⇔ OH*(12) + SX(369) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.90
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 19.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=OH*(12)+SX(369) 6.076382e+21 0.596 38.784
1065. CHOX2(64) + CH3OH*(23) ⇔ SX(55) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -26.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=SX(55)+CH3X(57) 3.786968e+22 0.539 40.400
1066. CHOX2(64) + CH3OH*(23) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.8+14.9+16.4
SurfaceArrhenius(A=(1.13609e+19,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -7.44
G298 (kcal/mol) = -0.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=CH2OX2(53)+CH3OX(47) 1.136090e+23 0.539 40.400
1067. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(372) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.8+14.9+16.4
SurfaceArrhenius(A=(1.13609e+19,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 23.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(372) 1.136090e+23 0.539 40.400
1068. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.50
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -23.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(58) 3.786968e+22 0.539 40.400
1069. O*(11) + SX(376) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -248.66
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -242.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(376), CHOX2(64); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(376)=COXX(63)+CHOX2(64) 3.220763e+21 0.000 10.217
1070. CO2X3(284) + CHX(33) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(284), CHOX2(64); CHX(33), COXX(63); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(284)+CHX(33)=COXX(63)+CHOX2(64) 8.800000e+22 0.101 10.134
1071. O*(11) + SX(377) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -257.96
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -250.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(377), COXX(63); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(377)=COXX(63)+CHOX2(64) 3.220763e+21 0.000 10.217
1072. CX(32) + SX(347) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(347), COXX(63); CX(32), CHOX2(64); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(32)+SX(347)=COXX(63)+CHOX2(64) 4.860000e+21 -0.312 28.418
1073. O*(11) + SX(378) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(378)=COXX(63)+CHOX2(64) 2.073853e+17 1.089 40.179 DUPLICATE
1074. CO2X3(328) + CHX(33) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.03
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -126.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CO2X3(328)+CHX(33)=COXX(63)+CHOX2(64) 1.564414e+20 0.710 35.552
1075. COXX(63) + CHOX2(283) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.0+12.5+13.8
SurfaceArrhenius(A=(4.02771e+14,'m^2/(mol*s)'), n=0.8231, Ea=(135.226,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*C] for rate rule [OH;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -49.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*C] for rate rule [OH;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+CHOX2(283)=COXX(63)+CHOX2(64) 4.027714e+18 0.823 32.320
1076. O*(11) + SX(378) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(9.35976e+11,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(378)=COXX(63)+CHOX2(64) 9.359760e+15 1.235 37.755 DUPLICATE
1077. CX(32) + SX(379) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -166.12
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -162.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(379)=COXX(63)+CHOX2(64) 1.564414e+20 0.710 35.552
1078. COX2(334) + CHOX2(64) ⇔ COXX(63) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -6.06
G298 (kcal/mol) = -64.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COX2(334)+CHOX2(64)=COXX(63)+CHOX2(64) 1.814000e+20 0.000 9.685
1079. SX(380) ⇔ COXX(63) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -225.91
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -217.45
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(380), CHOX2(64); SX(380), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(380)=COXX(63)+CHOX2(64) 8.960000e+10 0.422 0.000
1080. X(1) + SX(381) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -251.10
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -246.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(381), CHOX2(64); SX(381), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(381)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1081. X(1) + SX(382) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -140.24
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -137.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(382), COXX(63); SX(382), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(382)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1082. X(1) + SX(383) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -173.79
S298 (cal/mol*K) = -31.12
G298 (kcal/mol) = -164.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(383), CHOX2(64); SX(383), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(383)=COXX(63)+CHOX2(64) 3.562000e+21 0.000 37.589
1083. COX2(334) + CHOX2(283) ⇔ COXX(63) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -113.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+CHOX2(283)=COXX(63)+CHOX2(64) 5.697317e+13 1.299 34.069
1084. SX(346) + CH3X(57) ⇔ CHOX2(64) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.13
S298 (cal/mol*K) = 12.96
G298 (kcal/mol) = -70.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.4 to 0.0 kJ/mol. SX(346)+CH3X(57)=CHOX2(64)+CH4X(195) 1.000000e+17 0.000 0.000
1085. H*(10) + SX(370) ⇔ CHOX2(64) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -163.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = -83.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -163.5 to 0.0 kJ/mol. H*(10)+SX(370)=CHOX2(64)+CH4X(195) 1.000000e+17 0.000 0.000
1086. CHOX2(64) + CH4X(195) ⇔ CH2OX2(53) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+12.0+15.0+16.5
SurfaceArrhenius(A=(1.51479e+19,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.36
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(195)=CH2OX2(53)+CH3X(57) 1.514787e+23 0.539 40.400
1087. CHOX2(64) + CH4X(195) ⇔ H*(10) + SX(369) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+12.0+15.0+16.5
SurfaceArrhenius(A=(1.51479e+19,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 25.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(195)=H*(10)+SX(369) 1.514787e+23 0.539 40.400
1088. O*(11) + SX(384) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -169.00
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -163.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(384), CHOX2(64); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(384)=CHOX2(64)+CHOX2(64) 3.220763e+21 0.000 10.217
1089. CHX(33) + SX(347) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(347), CHOX2(64); CHX(33), CHOX2(64); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(33)+SX(347)=CHOX2(64)+CHOX2(64) 8.800000e+22 0.101 10.134
1091. O*(11) + SX(385) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -179.60
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -175.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(385)=CHOX2(64)+CHOX2(64) 4.147706e+17 1.089 40.179
1092. CHX(33) + SX(379) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.51
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(379)=CHOX2(64)+CHOX2(64) 1.564414e+20 0.710 35.552
1093. COXX(63) + SX(346) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.0+12.5+13.8
SurfaceArrhenius(A=(4.02771e+14,'m^2/(mol*s)'), n=0.8231, Ea=(135.226,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*C] for rate rule [OH;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.23
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -43.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*C] for rate rule [OH;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(346)=CHOX2(64)+CHOX2(64) 4.027714e+18 0.823 32.320
1094. COX2(334) + CH2OX2(53) ⇔ CHOX2(64) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -59.80
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -58.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COX2(334)+CH2OX2(53)=CHOX2(64)+CHOX2(64) 3.628000e+20 0.000 9.685
1095. SX(386) ⇔ CHOX2(64) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -146.25
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -139.34
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(386), CHOX2(64); SX(386), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(386)=CHOX2(64)+CHOX2(64) 8.960000e+10 0.422 0.000
1096. X(1) + SX(387) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -173.66
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -169.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(387), CHOX2(64); SX(387), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(387)=CHOX2(64)+CHOX2(64) 1.460000e+24 -0.213 12.978
1097. X(1) + SX(388) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = -3.44
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(388), CHOX2(64); SX(388), CHOX2(64); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(388)=CHOX2(64)+CHOX2(64) 3.282000e+20 0.000 57.651
1098. X(1) + SX(389) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -208.93
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -204.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(389), CHOX2(64); SX(389), CHOX2(64); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(389)=CHOX2(64)+CHOX2(64) 3.562000e+21 0.000 37.589
1099. COX2(334) + SX(346) ⇔ CHOX2(64) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -108.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+SX(346)=CHOX2(64)+CHOX2(64) 5.697317e+13 1.299 34.069
1100. CH2OX2(53) ⇔ O*(11) + CH2X(54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.0071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X(54); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(53)=O*(11)+CH2X(54) 8.960000e+10 0.422 14.581
1101. CH2OX2(53) ⇔ SX(390) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-2.4+2.5+5.0
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(282.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 67.47
S298 (cal/mol*K) = 13.40
G298 (kcal/mol) = 63.48
! Template reaction: Surface_Migration ! Flux pairs: CH2OX2(53), SX(390); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH2OX2(53)=SX(390) 2.225779e+12 0.000 67.469
1102. H*(10) + HCOX(391) ⇔ X(1) + CH2OX2(53) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(100.345,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for O=C;H* Exact match found for rate rule [O=C;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -11.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOX(391), CH2OX2(53); H*(10), CH2OX2(53); ! From training reaction 20 used for O=C;H* ! Exact match found for rate rule [O=C;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOX(391)=X(1)+CH2OX2(53) 2.122000e+23 0.000 23.983
1103. X(1) + CH2OX2(53) ⇔ O*(11) + CH2X2(392) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+2.4+7.3+9.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(278.175,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.49
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X2(392); ! From training reaction 11 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=O*(11)+CH2X2(392) 8.733000e+20 0.000 66.485
1104. X(1) + CH2OX2(53) ⇔ OX2(270) + CH2X(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 73.01
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 73.86
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), CH2X(54); CH2OX2(53), OX2(270); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=OX2(270)+CH2X(54) 1.460000e+24 -0.213 73.008
1105. CO(3) + CH2OX2(53) ⇔ SX(393) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(146.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*C;Gas] for rate rule [*C;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 145.3 to 146.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.72
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 41.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(393); CH2OX2(53), SX(393); ! Estimated using template [*C;Gas] for rate rule [*C;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 145.3 to 146.5 kJ/mol to match endothermicity of reaction. CO(3)+CH2OX2(53)=SX(393) 5.000e-02 0.000 35.023 STICK
1106. CO(3) + CH2OX2(53) ⇔ SX(394) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(154.466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 153.4 to 154.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.66
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 43.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(394); CH2OX2(53), SX(394); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 153.4 to 154.5 kJ/mol to match endothermicity of reaction. CO(3)+CH2OX2(53)=SX(394) 5.000e-02 0.000 36.918 STICK
1107. CO(3) + CH2OX2(53) ⇔ SX(275) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(582.911,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [*C;Gas] for rate rule [*C;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = -68.23
G298 (kcal/mol) = 159.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(275); CH2OX2(53), SX(275); ! Estimated using template [*C;Gas] for rate rule [*C;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+CH2OX2(53)=SX(275) 5.000e-02 0.000 139.319 STICK
1108. CO(3) + CH2OX2(53) ⇔ SX(276) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(425.98,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 101.81
S298 (cal/mol*K) = -18.58
G298 (kcal/mol) = 107.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO(3), SX(276); CH2OX2(53), SX(276); ! Estimated using template [Adsorbate1;Gas] for rate rule [Adsorbate1;R#R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO(3)+CH2OX2(53)=SX(276) 5.000e-02 0.000 101.812 STICK
1109. CO2(4) + CH2OX2(53) ⇔ SX(395) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(304.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 80.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(395); CH2OX2(53), SX(395); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(53)=SX(395) 1.000e-01 0.000 72.779 STICK
1110. CO2(4) + CH2OX2(53) ⇔ SX(396) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(231.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.35
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 64.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(396); CH2OX2(53), SX(396); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(396) 1.000e-01 0.000 55.388 STICK
1111. CO2(4) + CH2OX2(53) ⇔ SX(397) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(268.073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.67
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 70.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(397); CH2OX2(53), SX(397); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(397) 1.000e-01 0.000 64.071 STICK
1112. CO2(4) + CH2OX2(53) ⇔ SX(398) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(475.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.43
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 120.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(398); CH2OX2(53), SX(398); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(398) 1.000e-01 0.000 113.589 STICK
1113. CH2O(6) + CH2OX2(53) ⇔ SX(399) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(176.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 42.23
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = 50.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(399); CH2OX2(53), SX(399); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(53)=SX(399) 5.000e-02 0.000 42.228 STICK
1114. CH2O(6) + CH2OX2(53) ⇔ SX(400) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(400); CH2OX2(53), SX(400); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(400) 5.000e-02 0.000 32.322 STICK DUPLICATE
1115. CH2O(6) + CH2OX2(53) ⇔ SX(400) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(400); CH2OX2(53), SX(400); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(400) 5.000e-02 0.000 32.322 STICK DUPLICATE
1116. CH2O(6) + CH2OX2(53) ⇔ SX(401) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(441.717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.27
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 113.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(401); CH2OX2(53), SX(401); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(401) 5.000e-02 0.000 105.573 STICK
1117. CH2OX2(53) + HCOOH(7) ⇔ SX(402) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(247.243,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.09
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 65.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(402); CH2OX2(53), SX(402); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(402) 5.000e-02 0.000 59.093 STICK
1118. CH2OX2(53) + HCOOH(7) ⇔ SX(403) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(216.058,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.64
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = 58.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(403); CH2OX2(53), SX(403); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(403) 5.000e-02 0.000 51.639 STICK
1119. CH2OX2(53) + HCOOH(7) ⇔ SX(404) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 54.44
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 61.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(404); CH2OX2(53), SX(404); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(404) 5.000e-02 0.000 54.437 STICK
1120. CH2OX2(53) + HCOOH(7) ⇔ SX(405) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(506.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.16
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 127.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(405); CH2OX2(53), SX(405); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(405) 5.000e-02 0.000 121.163 STICK
1121. CH2OX2(53) + HCOOCH3(9) ⇔ SX(406) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(250.634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 67.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(406); CH2OX2(53), SX(406); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(406) 5.000e-02 0.000 59.903 STICK
1122. CH2OX2(53) + HCOOCH3(9) ⇔ SX(407) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 52.45
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 60.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(407); CH2OX2(53), SX(407); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(407) 5.000e-02 0.000 52.449 STICK
1123. CH2OX2(53) + HCOOCH3(9) ⇔ SX(408) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 62.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(408); CH2OX2(53), SX(408); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(408) 5.000e-02 0.000 55.247 STICK
1124. CH2OX2(53) + HCOOCH3(9) ⇔ SX(409) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(510.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.97
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 129.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(409); CH2OX2(53), SX(409); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(409) 5.000e-02 0.000 121.973 STICK
1125. O*(11) + CH3X(410) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.2+14.1+15.0
SurfaceArrhenius(A=(2.60297e+16,'m^2/(mol*s)'), n=0.377985, Ea=(101.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.30
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 2.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3X(410)=H*(10)+CH2OX2(53) 2.602970e+20 0.378 24.352
1126. HOX2(282) + CH2X(54) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.39
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -28.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOX2(282)+CH2X(54)=H*(10)+CH2OX2(53) 3.786968e+22 0.539 40.400
1127. H2X(332) + CHOX2(64) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+11.7+14.7+16.2
SurfaceArrhenius(A=(7.57394e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.85
S298 (cal/mol*K) = -17.94
G298 (kcal/mol) = -1.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(332)+CHOX2(64)=H*(10)+CH2OX2(53) 7.573936e+22 0.539 40.400
1128. X(1) + SX(411) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.3+14.7+14.9
SurfaceArrhenius(A=(2.4395e+15,'m^2/(mol*s)'), n=0, Ea=(20.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(411), H*(10); SX(411), CH2OX2(53); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(411)=H*(10)+CH2OX2(53) 2.439500e+19 0.000 4.843
1129. X(1) + CH3OX(412) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+17,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -15.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(412), H*(10); CH3OX(412), CH2OX2(53); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OX(412)=H*(10)+CH2OX2(53) 1.155000e+21 0.087 13.337
1130. H2X(332) + HCOX(391) ⇔ H*(10) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.49
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -8.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(332)+HCOX(391)=H*(10)+CH2OX2(53) 1.139463e+14 1.299 34.069
1131. O2X2(198) + CH2X(54) ⇔ O*(11) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(198), CH2OX2(53); CH2X(54), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(198)+CH2X(54)=O*(11)+CH2OX2(53) 2.780000e+21 0.101 4.541
1132. OH*(12) + HCOX(391) ⇔ O*(11) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.26
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -13.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOX(391)=O*(11)+CH2OX2(53) 1.814000e+20 0.000 9.685
1133. X(1) + SX(313) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 11 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -43.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(313), CH2OX2(53); SX(313), O*(11); ! From training reaction 11 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(313)=O*(11)+CH2OX2(53) 1.746600e+21 0.000 10.838
1134. X(1) + SX(315) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.0+15.6+16.0
SurfaceArrhenius(A=(4.43275e+16,'m^2/(mol*s)'), n=0.094, Ea=(37.4741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.09
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -89.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(315), CH2OX2(53); SX(315), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(315)=O*(11)+CH2OX2(53) 4.432747e+20 0.094 8.957
1135. O*(11) + SX(411) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(411)=OH*(12)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1136. HO2X(286) + CH2X(54) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -102.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HO2X(286)+CH2X(54)=OH*(12)+CH2OX2(53) 6.076382e+21 0.596 38.784
1137. O*(11) + CH3OX(412) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*O Exact match found for rate rule [C-R;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = -13.44
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*O ! Exact match found for rate rule [C-R;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OX(412)=OH*(12)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1138. O*(11) + SX(411) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.0+9.9+11.3
SurfaceArrhenius(A=(4.22427e+10,'m^2/(mol*s)'), n=1.38075, Ea=(147.821,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [OH;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [OH;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(411)=OH*(12)+CH2OX2(53) 4.224268e+14 1.381 35.330 DUPLICATE
1139. X(1) + SX(413) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.69
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 7.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(413), CH2OX2(53); SX(413), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(413)=OH*(12)+CH2OX2(53) 3.562000e+21 0.000 37.589
1140. X(1) + SX(414) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(414), CH2OX2(53); SX(414), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(414)=OH*(12)+CH2OX2(53) 3.562000e+21 0.000 37.589
1141. H2O*(13) + HCOX(391) ⇔ OH*(12) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = -16.96
G298 (kcal/mol) = 10.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOX(391)=OH*(12)+CH2OX2(53) 1.139463e+14 1.299 34.069
1142. OH*(12) + CH3OX(412) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.36
S298 (cal/mol*K) = 12.17
G298 (kcal/mol) = -37.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.9 to 0.0 kJ/mol. OH*(12)+CH3OX(412)=H2O*(13)+CH2OX2(53) 3.000000e+17 0.000 0.000
1143. OH*(12) + SX(411) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -20.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.8 to 0.0 kJ/mol. OH*(12)+SX(411)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1144. H*(10) + SX(413) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.93
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -14.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.1 to 0.0 kJ/mol. H*(10)+SX(413)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1145. H*(10) + SX(414) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -168.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -80.30
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -81.56
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -168.0 to 0.0 kJ/mol. H*(10)+SX(414)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1146. O*(11) + SX(415) ⇔ CO*(14) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.71
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -24.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(415), CH2OX2(53); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(415)=CO*(14)+CH2OX2(53) 3.220763e+21 0.000 10.217
1147. CO*(14) + CH2OX2(53) ⇔ CO2XX(289) + CH2X(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.08
S298 (cal/mol*K) = -11.52
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(53), CO2XX(289); CO*(14), CH2X(54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CH2OX2(53)=CO2XX(289)+CH2X(54) 1.390000e+21 0.101 4.541
1148. HCO*(16) + HCOX(391) ⇔ CO*(14) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -13.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOX(391)=CO*(14)+CH2OX2(53) 1.814000e+20 0.000 9.685
1149. X(1) + SX(416) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(416), CH2OX2(53); SX(416), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(416)=CO*(14)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1150. X(1) + SX(417) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.30
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -64.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(417), CH2OX2(53); SX(417), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(417)=CO*(14)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1151. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(275) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.8-16.6-5.2+0.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(654.652,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.47
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = 165.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(275); CO*(14), SX(275); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(275) 3.799000e+21 0.000 156.466
1152. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(276) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-8.4+0.2+4.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(497.721,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.96
S298 (cal/mol*K) = 19.40
G298 (kcal/mol) = 113.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(276); CO*(14), SX(276); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(276) 3.799000e+21 0.000 118.958
1153. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(395) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+3.6+8.4+10.8
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(277.468,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 277.4 to 277.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.31
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = 67.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(395); CO2*(15), SX(395); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 277.4 to 277.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(395) 1.243000e+22 0.000 66.317
1154. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(396) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+7.6+11.2+13.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(205.299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 204.5 to 205.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.88
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = 50.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(396); CO2*(15), SX(396); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 204.5 to 205.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(396) 2.325841e+22 0.000 49.068
1155. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(397) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+4.7+8.8+10.9
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(241.628,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 239.3 to 241.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.20
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = 57.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(397); CO2*(15), SX(397); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 239.3 to 241.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(397) 7.849146e+22 -0.517 57.751
1156. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(398) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.4-6.1+1.6+5.5
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(448.81,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 447.5 to 448.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.96
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = 106.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(398); CO2*(15), SX(398); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 447.5 to 448.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=X(1)+SX(398) 7.849146e+22 -0.517 107.268
1157. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(418) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.6+9.9+11.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(189.851,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 188.6 to 189.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.07
S298 (cal/mol*K) = 2.65
G298 (kcal/mol) = 44.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 188.6 to 189.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=O*(11)+SX(418) 3.628000e+20 0.000 45.376
1158. CO2*(15) + CH2OX2(53) ⇔ CO3X2(293) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.0+3.5+6.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(374.012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 89.39
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 90.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=CO3X2(293)+CH2X(54) 3.628000e+20 0.000 89.391
1159. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.6+6.6+9.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(286.957,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 68.58
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=O*(11)+SX(417) 3.628000e+20 0.000 68.584
1160. CO2*(15) + CH2OX2(53) ⇔ CO3X2(294) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.9-3.7+1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(583.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 582.8 to 583.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.28
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = 139.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 582.8 to 583.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(53)=CO3X2(294)+CH2X(54) 3.628000e+20 0.000 139.369
1161. O*(11) + SX(419) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -6.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(419)=HCO*(16)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1162. SX(296) + CH2X(54) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.37
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -28.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(296)+CH2X(54)=HCO*(16)+CH2OX2(53) 3.786968e+22 0.539 40.400
1163. CO*(14) + CH3OX(412) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+12.1+15.3+16.9
SurfaceArrhenius(A=(7.08043e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.48
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = -13.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OX(412)=HCO*(16)+CH2OX2(53) 7.080428e+23 0.483 42.016
1164. CO*(14) + SX(411) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for OH;*=C=R Exact match found for rate rule [OH;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = 4.01
! Template reaction: Surface_Abstraction_vdW ! From training reaction 3 used for OH;*=C=R ! Exact match found for rate rule [OH;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+SX(411)=HCO*(16)+CH2OX2(53) 2.360143e+23 0.483 42.016
1165. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(339) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.6+0.6+4.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(468.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.00
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 110.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(339); HCO*(16), SX(339); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(339) 7.620000e+20 0.000 112.002
1166. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(340) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.9-16.5-5.4+0.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(639.028,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 152.73
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 152.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(340); HCO*(16), SX(340); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(340) 7.620000e+20 0.000 152.731
1167. X(1) + SX(420) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -31.81
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(420), CH2OX2(53); SX(420), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(420)=HCO*(16)+CH2OX2(53) 3.562000e+21 0.000 37.589
1168. X(1) + SX(421) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.23
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(421), CH2OX2(53); SX(421), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(421)=HCO*(16)+CH2OX2(53) 3.562000e+21 0.000 37.589
1169. HCOX(391) + CH2O*(20) ⇔ HCO*(16) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = -19.10
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+CH2O*(20)=HCO*(16)+CH2OX2(53) 1.139463e+14 1.299 34.069
1170. O*(11) + SX(421) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.42
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 7.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(421)=HCOO*(17)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1171. SX(300) + CH2X(54) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.10
S298 (cal/mol*K) = 4.87
G298 (kcal/mol) = -104.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW SX(300)+CH2X(54)=HCOO*(17)+CH2OX2(53) 6.076382e+21 0.596 38.784
1172. O*(11) + SX(420) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = 6.64
G298 (kcal/mol) = -19.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(420)=HCOO*(17)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1173. O*(11) + SX(421) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 5 used for O-C=R;*O Exact match found for rate rule [O-C=R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.42
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 7.30
! Template reaction: Surface_Abstraction_vdW ! From training reaction 5 used for O-C=R;*O ! Exact match found for rate rule [O-C=R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(421)=HCOO*(17)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1174. X(1) + SX(422) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.72
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = 13.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(422), CH2OX2(53); SX(422), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(422)=HCOO*(17)+CH2OX2(53) 3.562000e+21 0.000 37.589
1175. X(1) + SX(423) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -30.26
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -29.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(423), CH2OX2(53); SX(423), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(423)=HCOO*(17)+CH2OX2(53) 3.562000e+21 0.000 37.589
1176. CO2*(15) + CH3OX(412) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.45
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = 5.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(412)=HCOO*(17)+CH2OX2(53) 3.418390e+14 1.299 34.069
1177. CO2*(15) + SX(411) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.74
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = 22.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(411)=HCOO*(17)+CH2OX2(53) 1.139463e+14 1.299 34.069
1178. HCOX(391) + HCOOH*(19) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.28
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = 11.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+HCOOH*(19)=HCOO*(17)+CH2OX2(53) 5.697317e+13 1.299 34.069
1179. O*(11) + SX(424) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.23
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = 20.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(424)=COOH*(18)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1180. SX(304) + CH2X(54) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.4+14.4+15.9
SurfaceArrhenius(A=(3.78697e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.38
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -4.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW SX(304)+CH2X(54)=COOH*(18)+CH2OX2(53) 3.786968e+22 0.539 40.400
1181. CO*(14) + SX(413) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.43
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 16.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(413)=COOH*(18)+CH2OX2(53) 2.360143e+23 0.483 42.016
1182. CO*(14) + SX(414) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+11.6+14.8+16.4
SurfaceArrhenius(A=(2.36014e+19,'m^2/(mol*s)'), n=0.482503, Ea=(175.793,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = 0.96
G298 (kcal/mol) = -50.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(414)=COOH*(18)+CH2OX2(53) 2.360143e+23 0.483 42.016
1183. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(425) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.5+6.6+9.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(295.318,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 294.1 to 295.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = 72.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(425); COOH*(18), SX(425); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 294.1 to 295.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2OX2(53)=X(1)+SX(425) 7.620000e+20 0.000 70.583
1184. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(426) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.0-13.1-3.1+1.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(573.292,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 137.02
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 138.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(426); COOH*(18), SX(426); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(53)=X(1)+SX(426) 7.620000e+20 0.000 137.020
1185. X(1) + SX(427) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.21
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -3.76
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(427), CH2OX2(53); SX(427), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(427)=COOH*(18)+CH2OX2(53) 3.562000e+21 0.000 37.589
1186. X(1) + SX(428) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.52
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = 16.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(428), CH2OX2(53); SX(428), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(428)=COOH*(18)+CH2OX2(53) 3.562000e+21 0.000 37.589
1187. CO2*(15) + CH3OX(412) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.70
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 1.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(412)=COOH*(18)+CH2OX2(53) 3.418390e+14 1.299 34.069
1188. CO2*(15) + SX(411) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.99
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = 18.75
! Template reaction: Surface_Dual_Adsorption_vdW ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(411)=COOH*(18)+CH2OX2(53) 1.139463e+14 1.299 34.069
1189. HCOX(391) + HCOOH*(19) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.53
S298 (cal/mol*K) = -2.01
G298 (kcal/mol) = 8.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+HCOOH*(19)=COOH*(18)+CH2OX2(53) 5.697317e+13 1.299 34.069
1190. OH*(12) + SX(420) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -93.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -44.80
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -93.5 to 0.0 kJ/mol. OH*(12)+SX(420)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1191. OH*(12) + SX(421) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -37.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.12
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -18.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.9 to 0.0 kJ/mol. OH*(12)+SX(421)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1192. HCOO*(17) + CH3OX(412) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -83.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -39.86
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -39.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -83.4 to 0.0 kJ/mol. HCOO*(17)+CH3OX(412)=CH2OX2(53)+HCOOH*(19) 3.000000e+17 0.000 0.000
1193. HCOO*(17) + SX(411) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -49.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.57
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -21.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.3 to 0.0 kJ/mol. HCOO*(17)+SX(411)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1194. HCO*(16) + SX(413) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -5.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.1 to 0.0 kJ/mol. HCO*(16)+SX(413)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1195. HCO*(16) + SX(414) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -156.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -72.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -156.0 to 0.0 kJ/mol. HCO*(16)+SX(414)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1196. COOH*(18) + CH3OX(412) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -75.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -35.28
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -75.5 to 0.0 kJ/mol. COOH*(18)+CH3OX(412)=CH2OX2(53)+HCOOH*(19) 3.000000e+17 0.000 0.000
1197. COOH*(18) + SX(411) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -41.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.82
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = -18.03
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.5 to 0.0 kJ/mol. COOH*(18)+SX(411)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1198. H*(10) + SX(427) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -23.49
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.3 to 0.0 kJ/mol. H*(10)+SX(427)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1199. H*(10) + SX(428) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -2.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.9 to 0.0 kJ/mol. H*(10)+SX(428)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1200. H*(10) + SX(422) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -10.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.8 to 0.0 kJ/mol. H*(10)+SX(422)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1201. H*(10) + SX(423) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -53.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.8 to 0.0 kJ/mol. H*(10)+SX(423)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1202. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(402) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+4.3+9.0+11.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(272.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 65.07
S298 (cal/mol*K) = 10.78
G298 (kcal/mol) = 61.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(402); HCOOH*(19), SX(402); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(402) 3.061600e+22 0.000 65.073
1203. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(403) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.7+9.9+12.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(241.078,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 57.62
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = 55.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(403); HCOOH*(19), SX(403); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(403) 2.176000e+22 0.000 57.619
1204. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(404) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+6.3+10.7+12.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(252.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 60.42
S298 (cal/mol*K) = 10.16
G298 (kcal/mol) = 57.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(404); HCOOH*(19), SX(404); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(404) 3.234000e+23 0.000 60.417
1205. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(405) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-8.3+1.0+5.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(531.966,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 127.14
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 123.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(405); HCOOH*(19), SX(405); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(405) 3.234000e+23 0.000 127.143
1206. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(429) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+4.9+8.7+10.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(218.153,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.14
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 48.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(429) 1.814000e+20 0.000 52.140
1207. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(54) + SX(309) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(328.076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.41
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = 75.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(54)+SX(309) 1.814000e+20 0.000 78.412
1208. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(430) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.4+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(281.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.35
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 67.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(430) 1.814000e+20 0.000 67.354
1209. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(54) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.8-11.2-2.1+2.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(526.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.86
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = 122.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(54)+SX(311) 1.814000e+20 0.000 125.856
1210. CH2OX2(53) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.0+12.9+13.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(106.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.39
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 24.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CHOX2(64)+CH3O2X(50) 3.628000e+20 0.000 25.390
1211. HCO*(16) + CH3OX(412) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.28
S298 (cal/mol*K) = 14.30
G298 (kcal/mol) = -14.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.5 to 0.0 kJ/mol. HCO*(16)+CH3OX(412)=CH2O*(20)+CH2OX2(53) 3.000000e+17 0.000 0.000
1212. CH2O*(20) + CH2OX2(53) ⇔ HCO*(16) + SX(411) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -2.71
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.6 to 0.0 kJ/mol. CH2O*(20)+CH2OX2(53)=HCO*(16)+SX(411) 2.000000e+17 0.000 0.000
1213. H*(10) + SX(420) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -55.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.36
S298 (cal/mol*K) = 14.45
G298 (kcal/mol) = -30.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -55.1 to 0.0 kJ/mol. H*(10)+SX(420)=CH2O*(20)+CH2OX2(53) 1.000000e+17 0.000 0.000
1214. H*(10) + SX(421) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.03588,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 0.5 to 4.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.23
S298 (cal/mol*K) = 14.91
G298 (kcal/mol) = -4.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 0.5 to 4.0 kJ/mol to match endothermicity of reaction. H*(10)+SX(421)=CH2O*(20)+CH2OX2(53) 1.000000e+17 0.000 0.965
1215. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(399) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+6.5+10.5+12.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(228.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 56.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(399); CH2O*(20), SX(399); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(399) 3.061600e+22 0.000 54.717
1216. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(400) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+8.6+11.8+13.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(400); CH2O*(20), SX(400); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(400) 2.176000e+22 0.000 44.558 DUPLICATE
1217. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(400) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+9.8+13.0+14.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(400); CH2O*(20), SX(400); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(400) 3.234000e+23 0.000 44.558 DUPLICATE
1218. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(401) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.0-6.2+2.4+6.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(492.697,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 117.76
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 119.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(401); CH2O*(20), SX(401); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(401) 3.234000e+23 0.000 117.757
1219. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(431) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.8+10.0+11.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(180.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.24
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 44.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(431) 1.814000e+20 0.000 43.244
1220. CH2O*(20) + CH2OX2(53) ⇔ CH2X(54) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(284.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(54)+SX(313) 1.814000e+20 0.000 67.913
1221. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(432) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.3+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(228.538,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.62
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = 59.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(432) 1.814000e+20 0.000 54.622
1222. CH2O*(20) + CH2OX2(53) ⇔ CH2X(54) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 117.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(54)+SX(315) 1.814000e+20 0.000 114.135
1223. CH2O*(20) + CH2OX2(53) ⇔ CHOX2(64) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -20.74
G298 (kcal/mol) = -5.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CHOX2(64)+CH3OX(47) 3.628000e+20 0.000 9.685
1224. O*(11) + SX(433) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(433)=CH2OX2(53)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1225. CH2X(54) + SX(318) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.45
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -103.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(54)+SX(318)=CH2OX2(53)+CH3O*(21) 6.076382e+21 0.596 38.784
1226. O*(11) + SX(434) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -4.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(434)=CH2OX2(53)+CH3O*(21) 1.405000e+24 -0.101 22.156
1227. O*(11) + SX(433) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(433)=CH2OX2(53)+CH3O*(21) 2.073853e+17 1.089 40.179 DUPLICATE
1228. X(1) + SX(435) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = 2.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(435), CH2OX2(53); SX(435), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(435)=CH2OX2(53)+CH3O*(21) 3.562000e+21 0.000 37.589
1229. X(1) + SX(436) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -10.27
G298 (kcal/mol) = -60.39
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(436), CH2OX2(53); SX(436), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(436)=CH2OX2(53)+CH3O*(21) 3.562000e+21 0.000 37.589
1230. CH2O*(20) + CH3OX(412) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -17.05
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = -11.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OX(412)=CH2OX2(53)+CH3O*(21) 1.709195e+14 1.299 34.069
1231. CH2O*(20) + SX(411) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = -21.44
G298 (kcal/mol) = 5.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(411)=CH2OX2(53)+CH3O*(21) 5.697317e+13 1.299 34.069
1232. HCOX(391) + CH3OH*(23) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = -15.20
G298 (kcal/mol) = 5.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+CH3OH*(23)=CH2OX2(53)+CH3O*(21) 5.697317e+13 1.299 34.069
1233. O*(11) + SX(437) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(437)=CH2OX2(53)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1234. CH2X(54) + SX(323) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -99.58
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(54)+SX(323)=CH2OX2(53)+CH3O2*(22) 6.076382e+21 0.596 38.784
1235. CHOX2(64) + SX(197) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+10.9+13.6+15.0
SurfaceArrhenius(A=(3.12883e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.23
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 15.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(197)=CH2OX2(53)+CH3O2*(22) 3.128829e+20 0.710 35.552
1236. O*(11) + SX(438) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 8.60
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(438)=CH2OX2(53)+CH3O2*(22) 1.405000e+24 -0.101 22.156
1237. O*(11) + SX(437) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-C;*O] for rate rule [O-C-3R;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(437)=CH2OX2(53)+CH3O2*(22) 2.073853e+17 1.089 40.179 DUPLICATE
1238. X(1) + SX(439) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.66
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = 7.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(439), CH2OX2(53); SX(439), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(439)=CH2OX2(53)+CH3O2*(22) 3.562000e+21 0.000 37.589
1239. X(1) + SX(440) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.28
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -52.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(440), CH2OX2(53); SX(440), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(440)=CH2OX2(53)+CH3O2*(22) 3.562000e+21 0.000 37.589
1240. CH2O*(20) + SX(413) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.32
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = 11.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(413)=CH2OX2(53)+CH3O2*(22) 5.697317e+13 1.299 34.069
1241. CH2O*(20) + SX(414) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -19.53
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(414)=CH2OX2(53)+CH3O2*(22) 5.697317e+13 1.299 34.069
1242. HCOOH*(19) + CH3OX(412) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.23
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OX(412)=CH2OX2(53)+CH3O2*(22) 1.709195e+14 1.299 34.069
1243. HCOOH*(19) + SX(411) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.52
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = 19.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(411)=CH2OX2(53)+CH3O2*(22) 5.697317e+13 1.299 34.069
1244. HCOX(391) + SX(197) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -28.96
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+SX(197)=CH2OX2(53)+CH3O2*(22) 1.139463e+14 1.299 34.069
1245. OH*(12) + SX(434) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -46.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.41
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -24.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -46.9 to 0.0 kJ/mol. OH*(12)+SX(434)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1246. OH*(12) + SX(433) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -39.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.65
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -20.29
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.0 to 0.0 kJ/mol. OH*(12)+SX(433)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1247. CH3O*(21) + CH3OX(412) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -61.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.52
S298 (cal/mol*K) = 10.41
G298 (kcal/mol) = -32.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -61.7 to 0.0 kJ/mol. CH3O*(21)+CH3OX(412)=CH2OX2(53)+CH3OH*(23) 3.000000e+17 0.000 0.000
1248. CH3O*(21) + SX(411) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -27.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -15.37
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -27.7 to 0.0 kJ/mol. CH3O*(21)+SX(411)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1249. CH3X(57) + SX(413) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -28.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -12.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.0 to 0.0 kJ/mol. CH3X(57)+SX(413)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1250. CH3X(57) + SX(414) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -166.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -78.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -166.8 to 0.0 kJ/mol. CH3X(57)+SX(414)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1251. CH3OX(47) + CH3OX(412) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.83
S298 (cal/mol*K) = 10.19
G298 (kcal/mol) = -18.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.1 to 0.0 kJ/mol. CH3OX(47)+CH3OX(412)=CH2OX2(53)+CH3OH*(23) 3.000000e+17 0.000 0.000
1252. CH3OX(47) + SX(411) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.20166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 1.0 to 7.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.45
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -1.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 1.0 to 7.2 kJ/mol to match endothermicity of reaction. CH3OX(47)+SX(411)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 1.721
1253. H*(10) + SX(438) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -53.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -28.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -53.3 to 0.0 kJ/mol. H*(10)+SX(438)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1254. H*(10) + SX(437) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -16.31
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.3 to 0.0 kJ/mol. H*(10)+SX(437)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1255. H*(10) + SX(435) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = -0.81
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.0 to 0.0 kJ/mol. H*(10)+SX(435)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1256. H*(10) + SX(436) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -161.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -77.23
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -77.46
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -161.6 to 0.0 kJ/mol. H*(10)+SX(436)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1257. O*(11) + SX(441) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -186.06
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -181.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(441), CH2OX2(53); O*(11), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(441)=COXX(63)+CH2OX2(53) 3.220763e+21 0.000 10.217
1258. CO2X3(284) + CH2X(54) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.19
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = -191.01
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(284), CH2OX2(53); CH2X(54), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(284)+CH2X(54)=COXX(63)+CH2OX2(53) 2.780000e+21 0.101 4.541
1259. O*(11) + SX(442) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.8+10.9+12.5
SurfaceArrhenius(A=(2.07385e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -151.85
S298 (cal/mol*K) = 44.86
G298 (kcal/mol) = -165.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(442)=COXX(63)+CH2OX2(53) 2.073853e+17 1.089 40.179 DUPLICATE
1260. CO2X3(328) + CH2X(54) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.08
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -126.69
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CO2X3(328)+CH2X(54)=COXX(63)+CH2OX2(53) 6.076382e+21 0.596 38.784
1261. CHOX2(283) + CHOX2(64) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.30
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -55.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(283)+CHOX2(64)=COXX(63)+CH2OX2(53) 1.564414e+20 0.710 35.552
1262. O*(11) + SX(443) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -22.01
G298 (kcal/mol) = -51.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(443)=COXX(63)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1263. O*(11) + SX(442) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+7.4+10.4+11.9
SurfaceArrhenius(A=(9.35976e+11,'m^2/(mol*s)'), n=1.23496, Ea=(157.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O-R;*O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -151.85
S298 (cal/mol*K) = 44.86
G298 (kcal/mol) = -165.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-R;*O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(442)=COXX(63)+CH2OX2(53) 9.359760e+15 1.235 37.755 DUPLICATE
1264. CX(32) + SX(444) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+13.3+15.5+16.6
SurfaceArrhenius(A=(1.16958e+19,'m^2/(mol*s)'), n=0.261709, Ea=(125.795,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = -88.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(32)+SX(444)=COXX(63)+CH2OX2(53) 1.169578e+23 0.262 30.066
1265. CX(32) + SX(445) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -140.37
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -135.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(32)+SX(445)=COXX(63)+CH2OX2(53) 1.564414e+20 0.710 35.552
1266. HCOX(391) + CHOX2(64) ⇔ COXX(63) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = -13.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(391)+CHOX2(64)=COXX(63)+CH2OX2(53) 1.814000e+20 0.000 9.685
1267. X(1) + SX(446) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.69
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -160.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(446), CH2OX2(53); SX(446), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(446)=COXX(63)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1268. X(1) + SX(447) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -179.59
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -175.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(447), CH2OX2(53); SX(447), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(447)=COXX(63)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1269. X(1) + SX(448) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -141.56
S298 (cal/mol*K) = 22.31
G298 (kcal/mol) = -148.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(448), CH2OX2(53); SX(448), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(448)=COXX(63)+CH2OX2(53) 3.562000e+21 0.000 37.589
1270. X(1) + SX(449) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -104.06
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = -95.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(449), CH2OX2(53); SX(449), COXX(63); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(449)=COXX(63)+CH2OX2(53) 3.562000e+21 0.000 37.589
1271. HCOX(391) + CHOX2(283) ⇔ COXX(63) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.94
S298 (cal/mol*K) = -14.46
G298 (kcal/mol) = -62.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+CHOX2(283)=COXX(63)+CH2OX2(53) 5.697317e+13 1.299 34.069
1272. CH3X(57) + CH3OX(412) ⇔ CH2OX2(53) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = 22.09
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. CH3X(57)+CH3OX(412)=CH2OX2(53)+CH4X(195) 3.000000e+17 0.000 0.000
1273. CH3X(57) + SX(411) ⇔ CH2OX2(53) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 18.87
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.7 to 0.0 kJ/mol. CH3X(57)+SX(411)=CH2OX2(53)+CH4X(195) 1.000000e+17 0.000 0.000
1274. H*(10) + SX(434) ⇔ CH2OX2(53) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.90
S298 (cal/mol*K) = 22.49
G298 (kcal/mol) = -29.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.9 to 0.0 kJ/mol. H*(10)+SX(434)=CH2OX2(53)+CH4X(195) 1.000000e+17 0.000 0.000
1275. H*(10) + SX(433) ⇔ CH2OX2(53) + CH4X(195) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.14
S298 (cal/mol*K) = 22.51
G298 (kcal/mol) = -25.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.0 to 0.0 kJ/mol. H*(10)+SX(433)=CH2OX2(53)+CH4X(195) 1.000000e+17 0.000 0.000
1276. O*(11) + SX(450) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.3+16.0+16.4
SurfaceArrhenius(A=(3.22076e+17,'m^2/(mol*s)'), n=0, Ea=(42.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -102.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), CH2OX2(53); O*(11), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(450)=CHOX2(64)+CH2OX2(53) 3.220763e+21 0.000 10.217
1277. SX(347) + CH2X(54) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.75
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -113.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(347), CH2OX2(53); CH2X(54), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(347)+CH2X(54)=CHOX2(64)+CH2OX2(53) 2.780000e+21 0.101 4.541
1278. O*(11) + SX(451) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.09
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -104.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(451)=CHOX2(64)+CH2OX2(53) 4.147706e+17 1.089 40.179
1279. SX(379) + CH2X(54) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.56
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -132.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW SX(379)+CH2X(54)=CHOX2(64)+CH2OX2(53) 6.076382e+21 0.596 38.784
1280. CHOX2(64) + SX(346) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -49.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(346)=CHOX2(64)+CH2OX2(53) 1.564414e+20 0.710 35.552
1281. O*(11) + SX(452) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -53.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(452)=CHOX2(64)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1282. CHX(33) + SX(444) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.3+14.1+15.6
SurfaceArrhenius(A=(4.86801e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -58.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-O;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(33)+SX(444)=CHOX2(64)+CH2OX2(53) 4.868013e+21 0.624 37.976
1283. CHX(33) + SX(445) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.76
S298 (cal/mol*K) = -12.18
G298 (kcal/mol) = -105.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(33)+SX(445)=CHOX2(64)+CH2OX2(53) 1.564414e+20 0.710 35.552
1284. COXX(63) + CH3OX(412) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.4+14.3+15.8
SurfaceArrhenius(A=(7.30202e+17,'m^2/(mol*s)'), n=0.624418, Ea=(158.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.40
S298 (cal/mol*K) = 4.83
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OX(412)=CHOX2(64)+CH2OX2(53) 7.302019e+21 0.624 37.976
1285. COXX(63) + SX(411) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.0+12.5+13.8
SurfaceArrhenius(A=(4.02771e+14,'m^2/(mol*s)'), n=0.8231, Ea=(135.226,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*C] for rate rule [OH;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.89
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*C] for rate rule [OH;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(411)=CHOX2(64)+CH2OX2(53) 4.027714e+18 0.823 32.320
1286. HCOX(391) + CH2OX2(53) ⇔ CHOX2(64) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.64
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -7.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(391)+CH2OX2(53)=CHOX2(64)+CH2OX2(53) 3.628000e+20 0.000 9.685
1287. X(1) + SX(453) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -124.71
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -118.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(453), CH2OX2(53); SX(453), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(453)=CHOX2(64)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1288. X(1) + SX(454) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.14
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -98.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(454), CH2OX2(53); SX(454), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(454)=CHOX2(64)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1289. X(1) + SX(455) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.02
S298 (cal/mol*K) = -12.58
G298 (kcal/mol) = -94.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(455), CH2OX2(53); SX(455), CHOX2(64); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(455)=CHOX2(64)+CH2OX2(53) 3.562000e+21 0.000 37.589
1290. X(1) + SX(456) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -138.75
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -136.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(456), CH2OX2(53); SX(456), CHOX2(64); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(456)=CHOX2(64)+CH2OX2(53) 3.562000e+21 0.000 37.589
1291. COX2(334) + CH3OX(412) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -78.74
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -78.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+CH3OX(412)=CHOX2(64)+CH2OX2(53) 1.709195e+14 1.299 34.069
1292. COX2(334) + SX(411) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.45
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -61.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(334)+SX(411)=CHOX2(64)+CH2OX2(53) 5.697317e+13 1.299 34.069
1293. HCOX(391) + SX(346) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -13.93
G298 (kcal/mol) = -57.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+SX(346)=CHOX2(64)+CH2OX2(53) 5.697317e+13 1.299 34.069
1294. O*(11) + SX(457) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*O] for rate rule [C-C;*O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -33.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*O] for rate rule [C-C;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(457)=CH2OX2(53)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1295. CH2X(54) + SX(444) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+11.7+14.7+16.2
SurfaceArrhenius(A=(7.57394e+18,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.60
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -59.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-O;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(444)=CH2OX2(53)+CH2OX2(53) 7.573936e+22 0.539 40.400
1296. CHOX2(64) + CH3OX(412) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.8+14.9+16.4
SurfaceArrhenius(A=(1.13609e+19,'m^2/(mol*s)'), n=0.539269, Ea=(169.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -19.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OX(412)=CH2OX2(53)+CH2OX2(53) 1.136090e+23 0.539 40.400
1297. O*(11) + SX(458) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.1+11.2+12.8
SurfaceArrhenius(A=(4.14771e+13,'m^2/(mol*s)'), n=1.08916, Ea=(168.111,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O-C;*O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.30
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -47.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [O-C;*O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(458)=CH2OX2(53)+CH2OX2(53) 4.147706e+17 1.089 40.179
1298. CH2X(54) + SX(445) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+11.1+14.0+15.5
SurfaceArrhenius(A=(6.07638e+17,'m^2/(mol*s)'), n=0.596035, Ea=(162.271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.82
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -105.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(54)+SX(445)=CH2OX2(53)+CH2OX2(53) 6.076382e+21 0.596 38.784
1299. CHOX2(64) + SX(411) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.6+13.3+14.7
SurfaceArrhenius(A=(1.56441e+16,'m^2/(mol*s)'), n=0.709568, Ea=(148.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -2.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [OH;*=C] for rate rule [OH;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(411)=CH2OX2(53)+CH2OX2(53) 1.564414e+20 0.710 35.552
1300. X(1) + SX(459) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -36.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(459), CH2OX2(53); SX(459), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(459)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1301. X(1) + SX(460) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -112.44
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -108.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(460), CH2OX2(53); SX(460), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(460)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1302. X(1) + SX(461) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = -45.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(461), CH2OX2(53); SX(461), CH2OX2(53); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(461)=CH2OX2(53)+CH2OX2(53) 3.562000e+21 0.000 37.589
1303. HCOX(391) + CH3OX(412) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.58
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -27.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+CH3OX(412)=CH2OX2(53)+CH2OX2(53) 1.709195e+14 1.299 34.069
1304. HCOX(391) + SX(411) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.29
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -9.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(391)+SX(411)=CH2OX2(53)+CH2OX2(53) 5.697317e+13 1.299 34.069